[(8E,10E,12E)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] benzoate

C24H26O3 — CID 44559589

IUPAC[(8E,10E,12E)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] benzoate
SMILESCCCC(O)/C=C/C=C/C=C/C#CC#CCCCOC(=O)c1ccccc1
InChIInChI=1S/C24H26O3/c1-2-17-23(25)20-15-10-8-6-4-3-5-7-9-11-16-21-27-24(26)22-18-13-12-14-19-22/h4,6,8,10,12-15,18-20,23,25H,2,11,16-17,21H2,1H3/b6-4+,10-8+,20-15+
InChIKeyXGDWMJXBOWGAFH-RVHBMOCVSA-N
MW362.47 g/mol
LogP4.46
Rot. Bonds9

About [(8E,10E,12E)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] benzoate

[(8E,10E,12E)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] benzoate (PubChem CID 44559589) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(8E,10E,12E)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] benzoate.

Molecular Properties

Compound Name[(8E,10E,12E)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] benzoate
PubChem CID44559589
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name[(8E,10E,12E)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] benzoate
SMILESCCCC(O)/C=C/C=C/C=C/C#CC#CCCCOC(=O)c1ccccc1
InChIInChI=1S/C24H26O3/c1-2-17-23(25)20-15-10-8-6-4-3-5-7-9-11-16-21-27-24(26)22-18-13-12-14-19-22/h4,6,8,10,12-15,18-20,23,25H,2,11,16-17,21H2,1H3/b6-4+,10-8+,20-15+
InChIKeyXGDWMJXBOWGAFH-RVHBMOCVSA-N
XLogP4.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxyundec-4-ynyl benzoate
CID 11022548
[(E)-undec-6-en-4-ynyl] benzoate
CID 11103654
4-methylheptyl benzoate
CID 163114376
[(8E,10E,12E)-14-(phenylmethoxymethoxy)heptadeca-8,10,12-trien-4,6-diynoxy]methoxymethylbenzene
CID 44559596
6-methylhept-4-ynyl benzoate
CID 123596224
(111C)butyl benzoate
CID 11994383
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
(6R,7E,9E)-heptadeca-1,7,9-trien-11,13-diyn-6-ol
CID 162916853
methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235
[(4S)-4-cyano-4-hydroxybutyl] benzoate
CID 101359500

Frequently Asked Questions

What is the IUPAC name of [(8E,10E,12E)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] benzoate?
The IUPAC name of [(8E,10E,12E)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] benzoate (CID 44559589) is [(8E,10E,12E)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] benzoate.
What is the SMILES notation for [(8E,10E,12E)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] benzoate?
The canonical SMILES for [(8E,10E,12E)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] benzoate is CCCC(O)/C=C/C=C/C=C/C#CC#CCCCOC(=O)c1ccccc1.
What is the InChIKey of [(8E,10E,12E)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] benzoate?
The InChIKey is XGDWMJXBOWGAFH-RVHBMOCVSA-N. The full InChI is InChI=1S/C24H26O3/c1-2-17-23(25)20-15-10-8-6-4-3-5-7-9-11-16-21-27-24(26)22-18-13-12-14-19-22/h4,6,8,10,12-15,18-20,23,25H,2,11,16-17,21H2,1H3/b6-4+,10-8+,20-15+.
What are the key properties of [(8E,10E,12E)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] benzoate?
[(8E,10E,12E)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] benzoate has a molecular weight of 362.47 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8E,10E,12E)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] benzoate is sourced from PubChem (CID 44559589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).