[(2E,6E,10E)-3-(acetyloxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate

C24H38O4 — CID 14756344

IUPAC[(2E,6E,10E)-3-(acetyloxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate
SMILESCC(=O)OC/C=C(\CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)COC(C)=O
InChIInChI=1S/C24H38O4/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-24(18-28-23(6)26)16-17-27-22(5)25/h10,12,14,16H,7-9,11,13,15,17-18H2,1-6H3/b20-12+,21-14+,24-16+
InChIKeyBXHWJMFMIATBQR-VFEUGKPNSA-N
MW390.56 g/mol
LogP6.24
Rot. Bonds13

About [(2E,6E,10E)-3-(acetyloxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate

[(2E,6E,10E)-3-(acetyloxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate (PubChem CID 14756344) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [(2E,6E,10E)-3-(acetyloxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate.

Molecular Properties

Compound Name[(2E,6E,10E)-3-(acetyloxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate
PubChem CID14756344
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[(2E,6E,10E)-3-(acetyloxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate
SMILESCC(=O)OC/C=C(\CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)COC(C)=O
InChIInChI=1S/C24H38O4/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-24(18-28-23(6)26)16-17-27-22(5)25/h10,12,14,16H,7-9,11,13,15,17-18H2,1-6H3/b20-12+,21-14+,24-16+
InChIKeyBXHWJMFMIATBQR-VFEUGKPNSA-N
XLogP6.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2E,6E,10E)-3-(acetyloxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate with MolForge

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Related Compounds

Geranyl Acetate
CID 1549026
Gefarnate
CID 5282182
Neryl acetate
CID 1549025
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Geranyl propionate
CID 5355853
Farnesyl acetate
CID 94403
Geranyl valerate
CID 5365850
Geranyl isobutyrate
CID 6086514
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614

Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10E)-3-(acetyloxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate?
The IUPAC name of [(2E,6E,10E)-3-(acetyloxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate (CID 14756344) is [(2E,6E,10E)-3-(acetyloxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate.
What is the SMILES notation for [(2E,6E,10E)-3-(acetyloxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate?
The canonical SMILES for [(2E,6E,10E)-3-(acetyloxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate is CC(=O)OC/C=C(\CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)COC(C)=O.
What is the InChIKey of [(2E,6E,10E)-3-(acetyloxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate?
The InChIKey is BXHWJMFMIATBQR-VFEUGKPNSA-N. The full InChI is InChI=1S/C24H38O4/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-24(18-28-23(6)26)16-17-27-22(5)25/h10,12,14,16H,7-9,11,13,15,17-18H2,1-6H3/b20-12+,21-14+,24-16+.
What are the key properties of [(2E,6E,10E)-3-(acetyloxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate?
[(2E,6E,10E)-3-(acetyloxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate has a molecular weight of 390.56 g/mol, XLogP of 6.24, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10E)-3-(acetyloxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate is sourced from PubChem (CID 14756344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).