2-[(Z)-heptadec-10-enyl]-6-hydroxybenzoic acid

C24H38O3 — CID 5469634

IUPAC2-[(Z)-heptadec-10-enyl]-6-hydroxybenzoic acid
SMILESCCCCCC/C=C\CCCCCCCCCc1cccc(O)c1C(=O)O
InChIInChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)/b8-7-
InChIKeyMBYNDKVOZOAOIS-FPLPWBNLSA-N
MW374.57 g/mol
LogP7.28
Rot. Bonds16

About 2-[(Z)-heptadec-10-enyl]-6-hydroxybenzoic acid

2-[(Z)-heptadec-10-enyl]-6-hydroxybenzoic acid (PubChem CID 5469634) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is 2-[(Z)-heptadec-10-enyl]-6-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[(Z)-heptadec-10-enyl]-6-hydroxybenzoic acid
PubChem CID5469634
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name2-[(Z)-heptadec-10-enyl]-6-hydroxybenzoic acid
SMILESCCCCCC/C=C\CCCCCCCCCc1cccc(O)c1C(=O)O
InChIInChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)/b8-7-
InChIKeyMBYNDKVOZOAOIS-FPLPWBNLSA-N
XLogP7.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(Z)-heptadec-10-enyl]-6-hydroxybenzoic acid?
The IUPAC name of 2-[(Z)-heptadec-10-enyl]-6-hydroxybenzoic acid (CID 5469634) is 2-[(Z)-heptadec-10-enyl]-6-hydroxybenzoic acid.
What is the SMILES notation for 2-[(Z)-heptadec-10-enyl]-6-hydroxybenzoic acid?
The canonical SMILES for 2-[(Z)-heptadec-10-enyl]-6-hydroxybenzoic acid is CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1C(=O)O.
What is the InChIKey of 2-[(Z)-heptadec-10-enyl]-6-hydroxybenzoic acid?
The InChIKey is MBYNDKVOZOAOIS-FPLPWBNLSA-N. The full InChI is InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)/b8-7-.
What are the key properties of 2-[(Z)-heptadec-10-enyl]-6-hydroxybenzoic acid?
2-[(Z)-heptadec-10-enyl]-6-hydroxybenzoic acid has a molecular weight of 374.57 g/mol, XLogP of 7.28, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-heptadec-10-enyl]-6-hydroxybenzoic acid is sourced from PubChem (CID 5469634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).