2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid

C24H38O4 — CID 5319371

IUPAC2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid
SMILESCCCCCCCC/C=C/CCCCCCCc1cc(O)cc(O)c1C(=O)O
InChIInChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25)19-22(26)23(20)24(27)28/h9-10,18-19,25-26H,2-8,11-17H2,1H3,(H,27,28)/b10-9+
InChIKeyIXDZSQUQSCLSSD-MDZDMXLPSA-N
MW390.56 g/mol
LogP6.99
Rot. Bonds16

About 2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid

2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid (PubChem CID 5319371) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid.

Molecular Properties

Compound Name2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid
PubChem CID5319371
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid
SMILESCCCCCCCC/C=C/CCCCCCCc1cc(O)cc(O)c1C(=O)O
InChIInChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25)19-22(26)23(20)24(27)28/h9-10,18-19,25-26H,2-8,11-17H2,1H3,(H,27,28)/b10-9+
InChIKeyIXDZSQUQSCLSSD-MDZDMXLPSA-N
XLogP6.99
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid?
The IUPAC name of 2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid (CID 5319371) is 2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid.
What is the SMILES notation for 2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid?
The canonical SMILES for 2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid is CCCCCCCC/C=C/CCCCCCCc1cc(O)cc(O)c1C(=O)O.
What is the InChIKey of 2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid?
The InChIKey is IXDZSQUQSCLSSD-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25)19-22(26)23(20)24(27)28/h9-10,18-19,25-26H,2-8,11-17H2,1H3,(H,27,28)/b10-9+.
What are the key properties of 2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid?
2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid has a molecular weight of 390.56 g/mol, XLogP of 6.99, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid is sourced from PubChem (CID 5319371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).