2-(1,3-benzodioxol-5-yl)acetic acid;2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;2-cyclopent-2-en-1-ylacetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyacetic acid;2-fluoro-6-methoxybenzoic acid;2-fluoro-5-methylbenzoic acid;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-fluoro-5-(trifluoromethyl)benzoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;(E)-3-(2-methylphenyl)prop-2-enoic acid;3-phenoxypropanoic acid;3-phenylpropanoic acid

C169H196F8O58 — CID 158789886

IUPAC2-(1,3-benzodioxol-5-yl)acetic acid;2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;2-cyclopent-2-en-1-ylacetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyacetic acid;2-fluoro-6-methoxybenzoic acid;2-fluoro-5-methylbenzoic acid;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-fluoro-5-(trifluoromethyl)benzoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;(E)-3-(2-methylphenyl)prop-2-enoic acid;3-phenoxypropanoic acid;3-phenylpropanoic acid
SMILESCC(C)CC(O)C(=O)O.CCCC(C)C(=O)O.CCCCC(C)C(=O)O.CCCCC(O)C(=O)O.COc1cccc(F)c1C(=O)O.COc1ccccc1CCC(=O)O.Cc1ccc(F)c(C(=O)O)c1.Cc1ccc(OCCC(=O)O)cc1.Cc1ccccc1/C=C/C(=O)O.O=C(O)C(O)c1ccc2c(c1)OCCO2.O=C(O)C(O)c1ccc2c(c1)OCO2.O=C(O)CC1C=CCC1.O=C(O)CCOc1ccc(F)cc1.O=C(O)CCOc1ccccc1.O=C(O)CCc1ccccc1.O=C(O)CCc1ccccc1F.O=C(O)CCc1ccccc1O.O=C(O)Cc1ccc2c(c1)OCCO2.O=C(O)Cc1ccc2c(c1)OCO2.O=C(O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C10H10O5.C10H10O4.2C10H12O3.C10H10O2.C9H9FO3.C9H9FO2.C9H8O5.C9H8O4.2C9H10O3.C9H10O2.C8H4F4O2.C8H7FO3.C8H7FO2.C7H10O2.C7H14O2.2C6H12O3.C6H12O2/c11-9(10(12)13)6-1-2-7-8(5-6)15-4-3-14-7;11-10(12)6-7-1-2-8-9(5-7)14-4-3-13-8;1-8-2-4-9(5-3-8)13-7-6-10(11)12;1-13-9-5-3-2-4-8(9)6-7-10(11)12;1-8-4-2-3-5-9(8)6-7-10(11)12;10-7-1-3-8(4-2-7)13-6-5-9(11)12;10-8-4-2-1-3-7(8)5-6-9(11)12;10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6;10-9(11)4-6-1-2-7-8(3-6)13-5-12-7;10-8-4-2-1-3-7(8)5-6-9(11)12;10-9(11)6-7-12-8-4-2-1-3-5-8;10-9(11)7-6-8-4-2-1-3-5-8;9-6-2-1-4(8(10,11)12)3-5(6)7(13)14;1-12-6-4-2-3-5(9)7(6)8(10)11;1-5-2-3-7(9)6(4-5)8(10)11;8-7(9)5-6-3-1-2-4-6;1-3-4-5-6(2)7(8)9;1-4(2)3-5(7)6(8)9;1-2-3-4-5(7)6(8)9;1-3-4-5(2)6(7)8/h1-2,5,9,11H,3-4H2,(H,12,13);1-2,5H,3-4,6H2,(H,11,12);2*2-5H,6-7H2,1H3,(H,11,12);2-7H,1H3,(H,11,12);1-4H,5-6H2,(H,11,12);1-4H,5-6H2,(H,11,12);1-3,8,10H,4H2,(H,11,12);1-3H,4-5H2,(H,10,11);1-4,10H,5-6H2,(H,11,12);1-5H,6-7H2,(H,10,11);1-5H,6-7H2,(H,10,11);1-3H,(H,13,14);2-4H,1H3,(H,10,11);2-4H,1H3,(H,10,11);1,3,6H,2,4-5H2,(H,8,9);6H,3-5H2,1-2H3,(H,8,9);4-5,7H,3H2,1-2H3,(H,8,9);5,7H,2-4H2,1H3,(H,8,9);5H,3-4H2,1-2H3,(H,7,8)/b;;;;7-6+;;;;;;;;;;;;;;;
InChIKeyISDHUOHIRHYEJL-VHTKPBNZSA-N
MW3307.35 g/mol
LogP28.90
Rot. Bonds55

About 2-(1,3-benzodioxol-5-yl)acetic acid;2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;2-cyclopent-2-en-1-ylacetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyacetic acid;2-fluoro-6-methoxybenzoic acid;2-fluoro-5-methylbenzoic acid;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-fluoro-5-(trifluoromethyl)benzoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;(E)-3-(2-methylphenyl)prop-2-enoic acid;3-phenoxypropanoic acid;3-phenylpropanoic acid

2-(1,3-benzodioxol-5-yl)acetic acid;2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;2-cyclopent-2-en-1-ylacetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyacetic acid;2-fluoro-6-methoxybenzoic acid;2-fluoro-5-methylbenzoic acid;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-fluoro-5-(trifluoromethyl)benzoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;(E)-3-(2-methylphenyl)prop-2-enoic acid;3-phenoxypropanoic acid;3-phenylpropanoic acid (PubChem CID 158789886) has the molecular formula C169H196F8O58 and a molecular weight of 3307.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)acetic acid;2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;2-cyclopent-2-en-1-ylacetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyacetic acid;2-fluoro-6-methoxybenzoic acid;2-fluoro-5-methylbenzoic acid;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-fluoro-5-(trifluoromethyl)benzoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;(E)-3-(2-methylphenyl)prop-2-enoic acid;3-phenoxypropanoic acid;3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)acetic acid;2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;2-cyclopent-2-en-1-ylacetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyacetic acid;2-fluoro-6-methoxybenzoic acid;2-fluoro-5-methylbenzoic acid;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-fluoro-5-(trifluoromethyl)benzoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;(E)-3-(2-methylphenyl)prop-2-enoic acid;3-phenoxypropanoic acid;3-phenylpropanoic acid
PubChem CID158789886
Molecular FormulaC169H196F8O58
Molecular Weight3307.35 g/mol
Exact Mass3305.23
IUPAC Name2-(1,3-benzodioxol-5-yl)acetic acid;2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;2-cyclopent-2-en-1-ylacetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyacetic acid;2-fluoro-6-methoxybenzoic acid;2-fluoro-5-methylbenzoic acid;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-fluoro-5-(trifluoromethyl)benzoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;(E)-3-(2-methylphenyl)prop-2-enoic acid;3-phenoxypropanoic acid;3-phenylpropanoic acid
SMILESCC(C)CC(O)C(=O)O.CCCC(C)C(=O)O.CCCCC(C)C(=O)O.CCCCC(O)C(=O)O.COc1cccc(F)c1C(=O)O.COc1ccccc1CCC(=O)O.Cc1ccc(F)c(C(=O)O)c1.Cc1ccc(OCCC(=O)O)cc1.Cc1ccccc1/C=C/C(=O)O.O=C(O)C(O)c1ccc2c(c1)OCCO2.O=C(O)C(O)c1ccc2c(c1)OCO2.O=C(O)CC1C=CCC1.O=C(O)CCOc1ccc(F)cc1.O=C(O)CCOc1ccccc1.O=C(O)CCc1ccccc1.O=C(O)CCc1ccccc1F.O=C(O)CCc1ccccc1O.O=C(O)Cc1ccc2c(c1)OCCO2.O=C(O)Cc1ccc2c(c1)OCO2.O=C(O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C10H10O5.C10H10O4.2C10H12O3.C10H10O2.C9H9FO3.C9H9FO2.C9H8O5.C9H8O4.2C9H10O3.C9H10O2.C8H4F4O2.C8H7FO3.C8H7FO2.C7H10O2.C7H14O2.2C6H12O3.C6H12O2/c11-9(10(12)13)6-1-2-7-8(5-6)15-4-3-14-7;11-10(12)6-7-1-2-8-9(5-7)14-4-3-13-8;1-8-2-4-9(5-3-8)13-7-6-10(11)12;1-13-9-5-3-2-4-8(9)6-7-10(11)12;1-8-4-2-3-5-9(8)6-7-10(11)12;10-7-1-3-8(4-2-7)13-6-5-9(11)12;10-8-4-2-1-3-7(8)5-6-9(11)12;10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6;10-9(11)4-6-1-2-7-8(3-6)13-5-12-7;10-8-4-2-1-3-7(8)5-6-9(11)12;10-9(11)6-7-12-8-4-2-1-3-5-8;10-9(11)7-6-8-4-2-1-3-5-8;9-6-2-1-4(8(10,11)12)3-5(6)7(13)14;1-12-6-4-2-3-5(9)7(6)8(10)11;1-5-2-3-7(9)6(4-5)8(10)11;8-7(9)5-6-3-1-2-4-6;1-3-4-5-6(2)7(8)9;1-4(2)3-5(7)6(8)9;1-2-3-4-5(7)6(8)9;1-3-4-5(2)6(7)8/h1-2,5,9,11H,3-4H2,(H,12,13);1-2,5H,3-4,6H2,(H,11,12);2*2-5H,6-7H2,1H3,(H,11,12);2-7H,1H3,(H,11,12);1-4H,5-6H2,(H,11,12);1-4H,5-6H2,(H,11,12);1-3,8,10H,4H2,(H,11,12);1-3H,4-5H2,(H,10,11);1-4,10H,5-6H2,(H,11,12);1-5H,6-7H2,(H,10,11);1-5H,6-7H2,(H,10,11);1-3H,(H,13,14);2-4H,1H3,(H,10,11);2-4H,1H3,(H,10,11);1,3,6H,2,4-5H2,(H,8,9);6H,3-5H2,1-2H3,(H,8,9);4-5,7H,3H2,1-2H3,(H,8,9);5,7H,2-4H2,1H3,(H,8,9);5H,3-4H2,1-2H3,(H,7,8)/b;;;;7-6+;;;;;;;;;;;;;;;
InChIKeyISDHUOHIRHYEJL-VHTKPBNZSA-N
XLogP28.90
TPSA967.14 Ų
H-Bond Donors25
H-Bond Acceptors38
Rotatable Bonds55
Heavy Atoms235
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003307.35
LogP ≤ 528.90
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(1,3-benzodioxol-5-yl)acetic acid;2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;2-cyclopent-2-en-1-ylacetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyacetic acid;2-fluoro-6-methoxybenzoic acid;2-fluoro-5-methylbenzoic acid;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-fluoro-5-(trifluoromethyl)benzoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;(E)-3-(2-methylphenyl)prop-2-enoic acid;3-phenoxypropanoic acid;3-phenylpropanoic acid with MolForge

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Related Compounds

17H-18,7a,10-(Epoxyethanylylidene)-2H-pyrano(2',3':4,5)benzofuro(3,2-e)(2)benzoxacycloundecin-8,15,20-trione, 2-(3,4-dihydroxyphenyl)-3,4,18,18a-tetrahydro-3,5,9,11,12,13-hexahydroxy-17-(5,8,9,11-tetrahydro-1,2,3,8,13,14,15-hexahydroxy-5,11-dioxo-7H-dibenzo(g,i)(1,5)dioxacycloundecin-7-yl)-
CID 16132254
Theaflavin-3,3'-digallate
CID 21146795
Nobotanin B
CID 16129739
Camelliatannin H
CID 16132445
Putranjivain A
CID 74029796
Psiguavin
CID 131752694
Camelliatannin G
CID 16131433
Guavin D
CID 73814547
Sanguiin H 10
CID 131752591
Psidinin C
CID 131752695
Psidinin B
CID 131752719
Mongolicain A
CID 44576149

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)acetic acid;2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;2-cyclopent-2-en-1-ylacetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyacetic acid;2-fluoro-6-methoxybenzoic acid;2-fluoro-5-methylbenzoic acid;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-fluoro-5-(trifluoromethyl)benzoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;(E)-3-(2-methylphenyl)prop-2-enoic acid;3-phenoxypropanoic acid;3-phenylpropanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)acetic acid;2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;2-cyclopent-2-en-1-ylacetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyacetic acid;2-fluoro-6-methoxybenzoic acid;2-fluoro-5-methylbenzoic acid;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-fluoro-5-(trifluoromethyl)benzoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;(E)-3-(2-methylphenyl)prop-2-enoic acid;3-phenoxypropanoic acid;3-phenylpropanoic acid (CID 158789886) is 2-(1,3-benzodioxol-5-yl)acetic acid;2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;2-cyclopent-2-en-1-ylacetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyacetic acid;2-fluoro-6-methoxybenzoic acid;2-fluoro-5-methylbenzoic acid;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-fluoro-5-(trifluoromethyl)benzoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;(E)-3-(2-methylphenyl)prop-2-enoic acid;3-phenoxypropanoic acid;3-phenylpropanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)acetic acid;2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;2-cyclopent-2-en-1-ylacetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyacetic acid;2-fluoro-6-methoxybenzoic acid;2-fluoro-5-methylbenzoic acid;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-fluoro-5-(trifluoromethyl)benzoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;(E)-3-(2-methylphenyl)prop-2-enoic acid;3-phenoxypropanoic acid;3-phenylpropanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)acetic acid;2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;2-cyclopent-2-en-1-ylacetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyacetic acid;2-fluoro-6-methoxybenzoic acid;2-fluoro-5-methylbenzoic acid;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-fluoro-5-(trifluoromethyl)benzoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;(E)-3-(2-methylphenyl)prop-2-enoic acid;3-phenoxypropanoic acid;3-phenylpropanoic acid is CC(C)CC(O)C(=O)O.CCCC(C)C(=O)O.CCCCC(C)C(=O)O.CCCCC(O)C(=O)O.COc1cccc(F)c1C(=O)O.COc1ccccc1CCC(=O)O.Cc1ccc(F)c(C(=O)O)c1.Cc1ccc(OCCC(=O)O)cc1.Cc1ccccc1/C=C/C(=O)O.O=C(O)C(O)c1ccc2c(c1)OCCO2.O=C(O)C(O)c1ccc2c(c1)OCO2.O=C(O)CC1C=CCC1.O=C(O)CCOc1ccc(F)cc1.O=C(O)CCOc1ccccc1.O=C(O)CCc1ccccc1.O=C(O)CCc1ccccc1F.O=C(O)CCc1ccccc1O.O=C(O)Cc1ccc2c(c1)OCCO2.O=C(O)Cc1ccc2c(c1)OCO2.O=C(O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)acetic acid;2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;2-cyclopent-2-en-1-ylacetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyacetic acid;2-fluoro-6-methoxybenzoic acid;2-fluoro-5-methylbenzoic acid;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-fluoro-5-(trifluoromethyl)benzoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;(E)-3-(2-methylphenyl)prop-2-enoic acid;3-phenoxypropanoic acid;3-phenylpropanoic acid?
The InChIKey is ISDHUOHIRHYEJL-VHTKPBNZSA-N. The full InChI is InChI=1S/C10H10O5.C10H10O4.2C10H12O3.C10H10O2.C9H9FO3.C9H9FO2.C9H8O5.C9H8O4.2C9H10O3.C9H10O2.C8H4F4O2.C8H7FO3.C8H7FO2.C7H10O2.C7H14O2.2C6H12O3.C6H12O2/c11-9(10(12)13)6-1-2-7-8(5-6)15-4-3-14-7;11-10(12)6-7-1-2-8-9(5-7)14-4-3-13-8;1-8-2-4-9(5-3-8)13-7-6-10(11)12;1-13-9-5-3-2-4-8(9)6-7-10(11)12;1-8-4-2-3-5-9(8)6-7-10(11)12;10-7-1-3-8(4-2-7)13-6-5-9(11)12;10-8-4-2-1-3-7(8)5-6-9(11)12;10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6;10-9(11)4-6-1-2-7-8(3-6)13-5-12-7;10-8-4-2-1-3-7(8)5-6-9(11)12;10-9(11)6-7-12-8-4-2-1-3-5-8;10-9(11)7-6-8-4-2-1-3-5-8;9-6-2-1-4(8(10,11)12)3-5(6)7(13)14;1-12-6-4-2-3-5(9)7(6)8(10)11;1-5-2-3-7(9)6(4-5)8(10)11;8-7(9)5-6-3-1-2-4-6;1-3-4-5-6(2)7(8)9;1-4(2)3-5(7)6(8)9;1-2-3-4-5(7)6(8)9;1-3-4-5(2)6(7)8/h1-2,5,9,11H,3-4H2,(H,12,13);1-2,5H,3-4,6H2,(H,11,12);2*2-5H,6-7H2,1H3,(H,11,12);2-7H,1H3,(H,11,12);1-4H,5-6H2,(H,11,12);1-4H,5-6H2,(H,11,12);1-3,8,10H,4H2,(H,11,12);1-3H,4-5H2,(H,10,11);1-4,10H,5-6H2,(H,11,12);1-5H,6-7H2,(H,10,11);1-5H,6-7H2,(H,10,11);1-3H,(H,13,14);2-4H,1H3,(H,10,11);2-4H,1H3,(H,10,11);1,3,6H,2,4-5H2,(H,8,9);6H,3-5H2,1-2H3,(H,8,9);4-5,7H,3H2,1-2H3,(H,8,9);5,7H,2-4H2,1H3,(H,8,9);5H,3-4H2,1-2H3,(H,7,8)/b;;;;7-6+;;;;;;;;;;;;;;;.
What are the key properties of 2-(1,3-benzodioxol-5-yl)acetic acid;2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;2-cyclopent-2-en-1-ylacetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyacetic acid;2-fluoro-6-methoxybenzoic acid;2-fluoro-5-methylbenzoic acid;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-fluoro-5-(trifluoromethyl)benzoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;(E)-3-(2-methylphenyl)prop-2-enoic acid;3-phenoxypropanoic acid;3-phenylpropanoic acid?
2-(1,3-benzodioxol-5-yl)acetic acid;2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;2-cyclopent-2-en-1-ylacetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyacetic acid;2-fluoro-6-methoxybenzoic acid;2-fluoro-5-methylbenzoic acid;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-fluoro-5-(trifluoromethyl)benzoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;(E)-3-(2-methylphenyl)prop-2-enoic acid;3-phenoxypropanoic acid;3-phenylpropanoic acid has a molecular weight of 3307.35 g/mol, XLogP of 28.90, 55 rotatable bonds, 25 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)acetic acid;2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;2-cyclopent-2-en-1-ylacetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyacetic acid;2-fluoro-6-methoxybenzoic acid;2-fluoro-5-methylbenzoic acid;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-fluoro-5-(trifluoromethyl)benzoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;(E)-3-(2-methylphenyl)prop-2-enoic acid;3-phenoxypropanoic acid;3-phenylpropanoic acid is sourced from PubChem (CID 158789886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).