[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate

C22H38O2 — CID 147657176

IUPAC[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate
SMILESCCCC(=O)OC(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H38O2/c1-7-11-22(23)24-21(6)17-10-16-20(5)15-9-14-19(4)13-8-12-18(2)3/h12,14,16,21H,7-11,13,15,17H2,1-6H3/b19-14+,20-16+
InChIKeyGKQDPRPJVIVJCM-XHGFWWIISA-N
MW334.54 g/mol
LogP6.92
Rot. Bonds12

About [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate

[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate (PubChem CID 147657176) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate.

Molecular Properties

Compound Name[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate
PubChem CID147657176
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate
SMILESCCCC(=O)OC(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H38O2/c1-7-11-22(23)24-21(6)17-10-16-20(5)15-9-14-19(4)13-8-12-18(2)3/h12,14,16,21H,7-11,13,15,17H2,1-6H3/b19-14+,20-16+
InChIKeyGKQDPRPJVIVJCM-XHGFWWIISA-N
XLogP6.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate with MolForge

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Related Compounds

[(5E)-6,10-dimethylundeca-5,9-dien-2-yl] propanoate
CID 6391709
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate
CID 146825846
6-methylhept-5-en-2-yl propanoate
CID 3020294
4,8-dimethylnona-3,7-dien-2-yl butanoate
CID 71367305
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cyclohexylacetate
CID 148829427
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate
CID 149399642
5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid
CID 86071401
2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl butanoate
CID 91575554
[(5E,9E)-11-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl] acetate
CID 11043303
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] N-cyclohexylcarbamate
CID 89476445
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
ethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate
CID 54045506

Frequently Asked Questions

What is the IUPAC name of [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate?
The IUPAC name of [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate (CID 147657176) is [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate.
What is the SMILES notation for [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate?
The canonical SMILES for [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate is CCCC(=O)OC(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate?
The InChIKey is GKQDPRPJVIVJCM-XHGFWWIISA-N. The full InChI is InChI=1S/C22H38O2/c1-7-11-22(23)24-21(6)17-10-16-20(5)15-9-14-19(4)13-8-12-18(2)3/h12,14,16,21H,7-11,13,15,17H2,1-6H3/b19-14+,20-16+.
What are the key properties of [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate?
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate has a molecular weight of 334.54 g/mol, XLogP of 6.92, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate is sourced from PubChem (CID 147657176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).