[(E)-2-hydroxy-14,14-dimethylpentadec-12-en-2-yl] acetate

C19H36O3 — CID 170838372

IUPAC[(E)-2-hydroxy-14,14-dimethylpentadec-12-en-2-yl] acetate
SMILESCC(=O)OC(C)(O)CCCCCCCCC/C=C/C(C)(C)C
InChIInChI=1S/C19H36O3/c1-17(20)22-19(5,21)16-14-12-10-8-6-7-9-11-13-15-18(2,3)4/h13,15,21H,6-12,14,16H2,1-5H3/b15-13+
InChIKeyCKNWUSIXAGPSFS-FYWRMAATSA-N
MW312.49 g/mol
LogP5.37
Rot. Bonds11

About [(E)-2-hydroxy-14,14-dimethylpentadec-12-en-2-yl] acetate

[(E)-2-hydroxy-14,14-dimethylpentadec-12-en-2-yl] acetate (PubChem CID 170838372) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is [(E)-2-hydroxy-14,14-dimethylpentadec-12-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-2-hydroxy-14,14-dimethylpentadec-12-en-2-yl] acetate
PubChem CID170838372
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name[(E)-2-hydroxy-14,14-dimethylpentadec-12-en-2-yl] acetate
SMILESCC(=O)OC(C)(O)CCCCCCCCC/C=C/C(C)(C)C
InChIInChI=1S/C19H36O3/c1-17(20)22-19(5,21)16-14-12-10-8-6-7-9-11-13-15-18(2,3)4/h13,15,21H,6-12,14,16H2,1-5H3/b15-13+
InChIKeyCKNWUSIXAGPSFS-FYWRMAATSA-N
XLogP5.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-9,9-dimethyldec-7-enoate
CID 102355070
3-ethyltridec-12-en-3-yl acetate
CID 15415275
1,2-dihydroxypropan-2-yl acetate
CID 19969270
N-tert-butyl-N-[(Z)-6,6-dimethylhept-4-enyl]acetamide
CID 58798567
(Z)-2,2-dimethyl-8-[(2-methylpropan-2-yl)oxy]oct-3-ene
CID 59344635
2,8,8-trimethylnon-6-enoic acid
CID 57003004
13,13-dimethyltetradeca-3,7,11-trienamide
CID 154015526
(9Z)-hexatriaconta-9,19-diene-18,18-diol
CID 173172892
3-acetyloxyundecan-3-yl acetate
CID 138404207
16-acetyloxyhexadeca-4,12-dienyl acetate
CID 54570942
2-methyldec-8-en-2-ol
CID 173164582
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567

Frequently Asked Questions

What is the IUPAC name of [(E)-2-hydroxy-14,14-dimethylpentadec-12-en-2-yl] acetate?
The IUPAC name of [(E)-2-hydroxy-14,14-dimethylpentadec-12-en-2-yl] acetate (CID 170838372) is [(E)-2-hydroxy-14,14-dimethylpentadec-12-en-2-yl] acetate.
What is the SMILES notation for [(E)-2-hydroxy-14,14-dimethylpentadec-12-en-2-yl] acetate?
The canonical SMILES for [(E)-2-hydroxy-14,14-dimethylpentadec-12-en-2-yl] acetate is CC(=O)OC(C)(O)CCCCCCCCC/C=C/C(C)(C)C.
What is the InChIKey of [(E)-2-hydroxy-14,14-dimethylpentadec-12-en-2-yl] acetate?
The InChIKey is CKNWUSIXAGPSFS-FYWRMAATSA-N. The full InChI is InChI=1S/C19H36O3/c1-17(20)22-19(5,21)16-14-12-10-8-6-7-9-11-13-15-18(2,3)4/h13,15,21H,6-12,14,16H2,1-5H3/b15-13+.
What are the key properties of [(E)-2-hydroxy-14,14-dimethylpentadec-12-en-2-yl] acetate?
[(E)-2-hydroxy-14,14-dimethylpentadec-12-en-2-yl] acetate has a molecular weight of 312.49 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-hydroxy-14,14-dimethylpentadec-12-en-2-yl] acetate is sourced from PubChem (CID 170838372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).