[(E)-3,5,7,16-tetramethylheptadec-2-enyl] acetate

C23H44O2 — CID 72722175

IUPAC[(E)-3,5,7,16-tetramethylheptadec-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC(C)CC(C)CCCCCCCCC(C)C
InChIInChI=1S/C23H44O2/c1-19(2)13-11-9-7-8-10-12-14-20(3)17-22(5)18-21(4)15-16-25-23(6)24/h15,19-20,22H,7-14,16-18H2,1-6H3/b21-15+
InChIKeyYOKQQBWIWJYSNO-RCCKNPSSSA-N
MW352.60 g/mol
LogP7.32
Rot. Bonds15

About [(E)-3,5,7,16-tetramethylheptadec-2-enyl] acetate

[(E)-3,5,7,16-tetramethylheptadec-2-enyl] acetate (PubChem CID 72722175) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is [(E)-3,5,7,16-tetramethylheptadec-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3,5,7,16-tetramethylheptadec-2-enyl] acetate
PubChem CID72722175
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Name[(E)-3,5,7,16-tetramethylheptadec-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC(C)CC(C)CCCCCCCCC(C)C
InChIInChI=1S/C23H44O2/c1-19(2)13-11-9-7-8-10-12-14-20(3)17-22(5)18-21(4)15-16-25-23(6)24/h15,19-20,22H,7-14,16-18H2,1-6H3/b21-15+
InChIKeyYOKQQBWIWJYSNO-RCCKNPSSSA-N
XLogP7.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3,5,7,16-tetramethylheptadec-2-enyl] acetate?
The IUPAC name of [(E)-3,5,7,16-tetramethylheptadec-2-enyl] acetate (CID 72722175) is [(E)-3,5,7,16-tetramethylheptadec-2-enyl] acetate.
What is the SMILES notation for [(E)-3,5,7,16-tetramethylheptadec-2-enyl] acetate?
The canonical SMILES for [(E)-3,5,7,16-tetramethylheptadec-2-enyl] acetate is CC(=O)OC/C=C(\C)CC(C)CC(C)CCCCCCCCC(C)C.
What is the InChIKey of [(E)-3,5,7,16-tetramethylheptadec-2-enyl] acetate?
The InChIKey is YOKQQBWIWJYSNO-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H44O2/c1-19(2)13-11-9-7-8-10-12-14-20(3)17-22(5)18-21(4)15-16-25-23(6)24/h15,19-20,22H,7-14,16-18H2,1-6H3/b21-15+.
What are the key properties of [(E)-3,5,7,16-tetramethylheptadec-2-enyl] acetate?
[(E)-3,5,7,16-tetramethylheptadec-2-enyl] acetate has a molecular weight of 352.60 g/mol, XLogP of 7.32, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,5,7,16-tetramethylheptadec-2-enyl] acetate is sourced from PubChem (CID 72722175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).