[(Z,6S)-6-hydroxy-3-methylhenicos-3-enyl] acetate

C24H46O3 — CID 162998768

IUPAC[(Z,6S)-6-hydroxy-3-methylhenicos-3-enyl] acetate
SMILESCCCCCCCCCCCCCCC[C@H](O)C/C=C(/C)CCOC(C)=O
InChIInChI=1S/C24H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)19-18-22(2)20-21-27-23(3)25/h18,24,26H,4-17,19-21H2,1-3H3/b22-18-/t24-/m0/s1
InChIKeyRFJLJZSZPKLRHG-VOXVTYQFSA-N
MW382.63 g/mol
LogP7.12
Rot. Bonds19

About [(Z,6S)-6-hydroxy-3-methylhenicos-3-enyl] acetate

[(Z,6S)-6-hydroxy-3-methylhenicos-3-enyl] acetate (PubChem CID 162998768) has the molecular formula C24H46O3 and a molecular weight of 382.63 g/mol. Its IUPAC name is [(Z,6S)-6-hydroxy-3-methylhenicos-3-enyl] acetate.

Molecular Properties

Compound Name[(Z,6S)-6-hydroxy-3-methylhenicos-3-enyl] acetate
PubChem CID162998768
Molecular FormulaC24H46O3
Molecular Weight382.63 g/mol
Exact Mass382.34
IUPAC Name[(Z,6S)-6-hydroxy-3-methylhenicos-3-enyl] acetate
SMILESCCCCCCCCCCCCCCC[C@H](O)C/C=C(/C)CCOC(C)=O
InChIInChI=1S/C24H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)19-18-22(2)20-21-27-23(3)25/h18,24,26H,4-17,19-21H2,1-3H3/b22-18-/t24-/m0/s1
InChIKeyRFJLJZSZPKLRHG-VOXVTYQFSA-N
XLogP7.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 57.12
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

(8E)-9,13-dimethyltetradeca-8,12-dien-6-ol
CID 15717608
2-hydroxytridecyl acetate
CID 170716401
5-hydroxy-2-methyltridec-2-enoic acid
CID 123675074
(E)-5-hydroxy-2-methyldec-2-enal
CID 87291784
[(E)-3-methylundec-2-enyl] acetate
CID 161431126
octane;propyl acetate
CID 174786724
2-acetyloxyethyl acetate;hexane
CID 137406148
9,12,13-trihydroxyoctadec-11-enoic acid
CID 86068590
heptane;3-methylbutyl acetate
CID 89407384
6-chlorotetradecyl acetate
CID 527961
4-chlorododecyl acetate
CID 527902
11-chlorohexadecyl acetate
CID 527909

Frequently Asked Questions

What is the IUPAC name of [(Z,6S)-6-hydroxy-3-methylhenicos-3-enyl] acetate?
The IUPAC name of [(Z,6S)-6-hydroxy-3-methylhenicos-3-enyl] acetate (CID 162998768) is [(Z,6S)-6-hydroxy-3-methylhenicos-3-enyl] acetate.
What is the SMILES notation for [(Z,6S)-6-hydroxy-3-methylhenicos-3-enyl] acetate?
The canonical SMILES for [(Z,6S)-6-hydroxy-3-methylhenicos-3-enyl] acetate is CCCCCCCCCCCCCCC[C@H](O)C/C=C(/C)CCOC(C)=O.
What is the InChIKey of [(Z,6S)-6-hydroxy-3-methylhenicos-3-enyl] acetate?
The InChIKey is RFJLJZSZPKLRHG-VOXVTYQFSA-N. The full InChI is InChI=1S/C24H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)19-18-22(2)20-21-27-23(3)25/h18,24,26H,4-17,19-21H2,1-3H3/b22-18-/t24-/m0/s1.
What are the key properties of [(Z,6S)-6-hydroxy-3-methylhenicos-3-enyl] acetate?
[(Z,6S)-6-hydroxy-3-methylhenicos-3-enyl] acetate has a molecular weight of 382.63 g/mol, XLogP of 7.12, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,6S)-6-hydroxy-3-methylhenicos-3-enyl] acetate is sourced from PubChem (CID 162998768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).