[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate

C23H40O2 — CID 146825846

IUPAC[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)OC(=O)CC(C)C
InChIInChI=1S/C23H40O2/c1-18(2)11-8-12-20(5)13-9-14-21(6)15-10-16-22(7)25-23(24)17-19(3)4/h11,13,15,19,22H,8-10,12,14,16-17H2,1-7H3/b20-13+,21-15+
InChIKeySCYLTIZTMMKZGW-RSKMIKRQSA-N
MW348.57 g/mol
LogP7.16
Rot. Bonds12

About [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate

[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate (PubChem CID 146825846) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate
PubChem CID146825846
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)OC(=O)CC(C)C
InChIInChI=1S/C23H40O2/c1-18(2)11-8-12-20(5)13-9-14-21(6)15-10-16-22(7)25-23(24)17-19(3)4/h11,13,15,19,22H,8-10,12,14,16-17H2,1-7H3/b20-13+,21-15+
InChIKeySCYLTIZTMMKZGW-RSKMIKRQSA-N
XLogP7.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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] butanoate
CID 147657176
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate
CID 149399642
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cyclohexylacetate
CID 148829427
6-methylhept-5-en-2-yl propanoate
CID 3020294
[(5E,9E)-11-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl] acetate
CID 11043303
2,6,10,14-tetramethylpentadeca-5,9,13-trien-4-one
CID 162269261
5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid
CID 86071401
[(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
(3E)-5,9,13-trimethyltetradeca-3,8,12-trien-2-one
CID 91460202
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] 3-methylbutanoate?
The IUPAC name of [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate (CID 146825846) is [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate.
What is the SMILES notation for [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate?
The canonical SMILES for [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)OC(=O)CC(C)C.
What is the InChIKey of [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate?
The InChIKey is SCYLTIZTMMKZGW-RSKMIKRQSA-N. The full InChI is InChI=1S/C23H40O2/c1-18(2)11-8-12-20(5)13-9-14-21(6)15-10-16-22(7)25-23(24)17-19(3)4/h11,13,15,19,22H,8-10,12,14,16-17H2,1-7H3/b20-13+,21-15+.
What are the key properties of [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate?
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate has a molecular weight of 348.57 g/mol, XLogP of 7.16, 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] 3-methylbutanoate is sourced from PubChem (CID 146825846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).