2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid

C38H53NO7 — CID 167689119

IUPAC2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)O.CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(N)=O
InChIInChI=1S/C19H27NO3.C19H26O4/c1-3-4-5-8-14-11-15(21)16(18(22)17(14)19(20)23)13-9-6-7-12(2)10-13;1-3-4-5-8-14-11-15(20)16(18(21)17(14)19(22)23)13-9-6-7-12(2)10-13/h10-11,13,21-22H,3-9H2,1-2H3,(H2,20,23);10-11,13,20-21H,3-9H2,1-2H3,(H,22,23)
InChIKeyWQVUJJKLVIOTQE-UHFFFAOYSA-N
MW635.84 g/mol
LogP8.89
Rot. Bonds12

About 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid

2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid (PubChem CID 167689119) has the molecular formula C38H53NO7 and a molecular weight of 635.84 g/mol. Its IUPAC name is 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid.

Molecular Properties

Compound Name2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
PubChem CID167689119
Molecular FormulaC38H53NO7
Molecular Weight635.84 g/mol
Exact Mass635.38
IUPAC Name2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)O.CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(N)=O
InChIInChI=1S/C19H27NO3.C19H26O4/c1-3-4-5-8-14-11-15(21)16(18(22)17(14)19(20)23)13-9-6-7-12(2)10-13;1-3-4-5-8-14-11-15(20)16(18(21)17(14)19(22)23)13-9-6-7-12(2)10-13/h10-11,13,21-22H,3-9H2,1-2H3,(H2,20,23);10-11,13,20-21H,3-9H2,1-2H3,(H,22,23)
InChIKeyWQVUJJKLVIOTQE-UHFFFAOYSA-N
XLogP8.89
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.84
LogP ≤ 58.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 167656101
methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
CID 135244511
4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 155570367
2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid;[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine
CID 167639183
2-(3-methylcyclohex-2-en-1-yl)-4-methylsulfonyl-5-pentylbenzene-1,3-diol
CID 155576080
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(2H-tetrazol-5-yl)benzene-1,3-diol
CID 155575300
2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide
CID 155576141
(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
CID 135244434
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol
CID 155575440
6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 154673207

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid?
The IUPAC name of 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid (CID 167689119) is 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid.
What is the SMILES notation for 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid?
The canonical SMILES for 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)O.CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(N)=O.
What is the InChIKey of 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid?
The InChIKey is WQVUJJKLVIOTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3.C19H26O4/c1-3-4-5-8-14-11-15(21)16(18(22)17(14)19(20)23)13-9-6-7-12(2)10-13;1-3-4-5-8-14-11-15(20)16(18(21)17(14)19(22)23)13-9-6-7-12(2)10-13/h10-11,13,21-22H,3-9H2,1-2H3,(H2,20,23);10-11,13,20-21H,3-9H2,1-2H3,(H,22,23).
What are the key properties of 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid?
2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid has a molecular weight of 635.84 g/mol, XLogP of 8.89, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid is sourced from PubChem (CID 167689119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).