[(E)-3,7,11,15-tetramethylhexadec-2-enyl] 2-methylpropanoate

C24H46O2 — CID 12971761

IUPAC[(E)-3,7,11,15-tetramethylhexadec-2-enyl] 2-methylpropanoate
SMILESC/C(=C\COC(=O)C(C)C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C24H46O2/c1-19(2)11-8-12-21(5)13-9-14-22(6)15-10-16-23(7)17-18-26-24(25)20(3)4/h17,19-22H,8-16,18H2,1-7H3/b23-17+
InChIKeyYMKHYFIXQJMDKL-HAVVHWLPSA-N
MW366.63 g/mol
LogP7.57
Rot. Bonds15

About [(E)-3,7,11,15-tetramethylhexadec-2-enyl] 2-methylpropanoate

[(E)-3,7,11,15-tetramethylhexadec-2-enyl] 2-methylpropanoate (PubChem CID 12971761) has the molecular formula C24H46O2 and a molecular weight of 366.63 g/mol. Its IUPAC name is [(E)-3,7,11,15-tetramethylhexadec-2-enyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(E)-3,7,11,15-tetramethylhexadec-2-enyl] 2-methylpropanoate
PubChem CID12971761
Molecular FormulaC24H46O2
Molecular Weight366.63 g/mol
Exact Mass366.35
IUPAC Name[(E)-3,7,11,15-tetramethylhexadec-2-enyl] 2-methylpropanoate
SMILESC/C(=C\COC(=O)C(C)C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C24H46O2/c1-19(2)11-8-12-21(5)13-9-14-22(6)15-10-16-23(7)17-18-26-24(25)20(3)4/h17,19-22H,8-16,18H2,1-7H3/b23-17+
InChIKeyYMKHYFIXQJMDKL-HAVVHWLPSA-N
XLogP7.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3,7,11,15-tetramethylhexadec-2-enyl] 2-methylpropanoate?
The IUPAC name of [(E)-3,7,11,15-tetramethylhexadec-2-enyl] 2-methylpropanoate (CID 12971761) is [(E)-3,7,11,15-tetramethylhexadec-2-enyl] 2-methylpropanoate.
What is the SMILES notation for [(E)-3,7,11,15-tetramethylhexadec-2-enyl] 2-methylpropanoate?
The canonical SMILES for [(E)-3,7,11,15-tetramethylhexadec-2-enyl] 2-methylpropanoate is C/C(=C\COC(=O)C(C)C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of [(E)-3,7,11,15-tetramethylhexadec-2-enyl] 2-methylpropanoate?
The InChIKey is YMKHYFIXQJMDKL-HAVVHWLPSA-N. The full InChI is InChI=1S/C24H46O2/c1-19(2)11-8-12-21(5)13-9-14-22(6)15-10-16-23(7)17-18-26-24(25)20(3)4/h17,19-22H,8-16,18H2,1-7H3/b23-17+.
What are the key properties of [(E)-3,7,11,15-tetramethylhexadec-2-enyl] 2-methylpropanoate?
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] 2-methylpropanoate has a molecular weight of 366.63 g/mol, XLogP of 7.57, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,7,11,15-tetramethylhexadec-2-enyl] 2-methylpropanoate is sourced from PubChem (CID 12971761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).