ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate

C24H38O3 — CID 102317584

IUPACethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate
SMILESCCCCCC/C=C/CCCCCCCc1cccc(O)c1C(=O)OCC
InChIInChI=1S/C24H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27-4-2/h9-10,17,19-20,25H,3-8,11-16,18H2,1-2H3/b10-9+
InChIKeyHOVIWDDROJGSQC-MDZDMXLPSA-N
MW374.57 g/mol
LogP6.98
Rot. Bonds15

About ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate

ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate (PubChem CID 102317584) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate
PubChem CID102317584
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Nameethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate
SMILESCCCCCC/C=C/CCCCCCCc1cccc(O)c1C(=O)OCC
InChIInChI=1S/C24H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27-4-2/h9-10,17,19-20,25H,3-8,11-16,18H2,1-2H3/b10-9+
InChIKeyHOVIWDDROJGSQC-MDZDMXLPSA-N
XLogP6.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.98
H-Bond Donors ≤ 51
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-6-tridec-8-enylbenzoic acid
CID 73188302
ethyl 2-(3-bromopropyl)-6-hydroxybenzoate
CID 134642008
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoate
CID 101093728
2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate
CID 44575479
(Z)-1-(2,6-dihydroxyphenyl)octadec-8-en-1-one
CID 10948772
ethyl 2-(bromomethyl)-6-hydroxybenzoate
CID 69031020
2-hydroxy-N-methoxy-6-pentylbenzamide
CID 153372426
ethyl 2-dodec-1-enyl-6-methoxybenzoate
CID 57400170
3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol
CID 6446932

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate?
The IUPAC name of ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate (CID 102317584) is ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate.
What is the SMILES notation for ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate?
The canonical SMILES for ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate is CCCCCC/C=C/CCCCCCCc1cccc(O)c1C(=O)OCC.
What is the InChIKey of ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate?
The InChIKey is HOVIWDDROJGSQC-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27-4-2/h9-10,17,19-20,25H,3-8,11-16,18H2,1-2H3/b10-9+.
What are the key properties of ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate?
ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate has a molecular weight of 374.57 g/mol, XLogP of 6.98, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate is sourced from PubChem (CID 102317584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).