2-hydroxy-5-[(10Z,13Z,16Z)-2-oxononadeca-10,13,16-trienyl]benzoic acid

C26H36O4 — CID 159571595

IUPAC2-hydroxy-5-[(10Z,13Z,16Z)-2-oxononadeca-10,13,16-trienyl]benzoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)Cc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C26H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)20-22-18-19-25(28)24(21-22)26(29)30/h3-4,6-7,9-10,18-19,21,28H,2,5,8,11-17,20H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-
InChIKeyBRCJGEODXHICIA-PDBXOOCHSA-N
MW412.57 g/mol
LogP6.79
Rot. Bonds16

About 2-hydroxy-5-[(10Z,13Z,16Z)-2-oxononadeca-10,13,16-trienyl]benzoic acid

2-hydroxy-5-[(10Z,13Z,16Z)-2-oxononadeca-10,13,16-trienyl]benzoic acid (PubChem CID 159571595) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-hydroxy-5-[(10Z,13Z,16Z)-2-oxononadeca-10,13,16-trienyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(10Z,13Z,16Z)-2-oxononadeca-10,13,16-trienyl]benzoic acid
PubChem CID159571595
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name2-hydroxy-5-[(10Z,13Z,16Z)-2-oxononadeca-10,13,16-trienyl]benzoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)Cc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C26H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)20-22-18-19-25(28)24(21-22)26(29)30/h3-4,6-7,9-10,18-19,21,28H,2,5,8,11-17,20H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-
InChIKeyBRCJGEODXHICIA-PDBXOOCHSA-N
XLogP6.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.79
H-Bond Donors ≤ 52
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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Related Compounds

2-hydroxy-5-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-oxopropyl]benzoic acid
CID 162089422
2-hydroxy-5-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-2-oxopentyl]benzoic acid
CID 159295822
2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid
CID 67602117
2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid
CID 75057952
1-(3,4-dihydroxyphenyl)docos-13-en-5-one
CID 85190896
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
henicosa-15,18-dienoic acid
CID 169277369
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(10Z,13Z,16Z)-2-oxononadeca-10,13,16-trienyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(10Z,13Z,16Z)-2-oxononadeca-10,13,16-trienyl]benzoic acid (CID 159571595) is 2-hydroxy-5-[(10Z,13Z,16Z)-2-oxononadeca-10,13,16-trienyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(10Z,13Z,16Z)-2-oxononadeca-10,13,16-trienyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(10Z,13Z,16Z)-2-oxononadeca-10,13,16-trienyl]benzoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)Cc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[(10Z,13Z,16Z)-2-oxononadeca-10,13,16-trienyl]benzoic acid?
The InChIKey is BRCJGEODXHICIA-PDBXOOCHSA-N. The full InChI is InChI=1S/C26H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)20-22-18-19-25(28)24(21-22)26(29)30/h3-4,6-7,9-10,18-19,21,28H,2,5,8,11-17,20H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-.
What are the key properties of 2-hydroxy-5-[(10Z,13Z,16Z)-2-oxononadeca-10,13,16-trienyl]benzoic acid?
2-hydroxy-5-[(10Z,13Z,16Z)-2-oxononadeca-10,13,16-trienyl]benzoic acid has a molecular weight of 412.57 g/mol, XLogP of 6.79, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(10Z,13Z,16Z)-2-oxononadeca-10,13,16-trienyl]benzoic acid is sourced from PubChem (CID 159571595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).