2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid

C21H26O4 — CID 137376047

IUPAC2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid
SMILESO=C(O)C(CCCCCCc1ccccc1)Cc1ccc(O)c(O)c1
InChIInChI=1S/C21H26O4/c22-19-13-12-17(15-20(19)23)14-18(21(24)25)11-7-2-1-4-8-16-9-5-3-6-10-16/h3,5-6,9-10,12-13,15,18,22-23H,1-2,4,7-8,11,14H2,(H,24,25)
InChIKeyAMZJFGWERKGDIF-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.53
Rot. Bonds10

About 2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid

2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid (PubChem CID 137376047) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid
PubChem CID137376047
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid
SMILESO=C(O)C(CCCCCCc1ccccc1)Cc1ccc(O)c(O)c1
InChIInChI=1S/C21H26O4/c22-19-13-12-17(15-20(19)23)14-18(21(24)25)11-7-2-1-4-8-16-9-5-3-6-10-16/h3,5-6,9-10,12-13,15,18,22-23H,1-2,4,7-8,11,14H2,(H,24,25)
InChIKeyAMZJFGWERKGDIF-UHFFFAOYSA-N
XLogP4.53
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-benzyl-6-phenylhexanoic acid
CID 131720158
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid
CID 161196928
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid
CID 87131617
6-phenyl-2-(sulfanylmethyl)hexanoic acid
CID 10900700
2-(8-phenyloctyl)propanedioic acid
CID 20544236
2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid
CID 122512055
2-(3-aminopropyl)-6-phenylhexanoic acid
CID 114335136
2-benzyldodecanoic acid
CID 14250629
2-[(2-chlorophenyl)methyl]-5-phenylpentanoic acid
CID 63402472
2-(2-cyanoethyl)-6-phenylhexanoic acid
CID 172865631

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid (CID 137376047) is 2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid is O=C(O)C(CCCCCCc1ccccc1)Cc1ccc(O)c(O)c1.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid?
The InChIKey is AMZJFGWERKGDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c22-19-13-12-17(15-20(19)23)14-18(21(24)25)11-7-2-1-4-8-16-9-5-3-6-10-16/h3,5-6,9-10,12-13,15,18,22-23H,1-2,4,7-8,11,14H2,(H,24,25).
What are the key properties of 2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid?
2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid has a molecular weight of 342.44 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid is sourced from PubChem (CID 137376047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).