3,7,11,15-tetramethylhexadec-2-enyl acetate

C22H42O2 — CID 53425386

IUPAC3,7,11,15-tetramethylhexadec-2-enyl acetate
SMILESCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3
InChIKeyJIGCTXHIECXYRJ-UHFFFAOYSA-N
MW338.58 g/mol
LogP6.93
Rot. Bonds14

About 3,7,11,15-tetramethylhexadec-2-enyl acetate

3,7,11,15-tetramethylhexadec-2-enyl acetate (PubChem CID 53425386) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 3,7,11,15-tetramethylhexadec-2-enyl acetate.

Molecular Properties

Compound Name3,7,11,15-tetramethylhexadec-2-enyl acetate
PubChem CID53425386
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name3,7,11,15-tetramethylhexadec-2-enyl acetate
SMILESCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3
InChIKeyJIGCTXHIECXYRJ-UHFFFAOYSA-N
XLogP6.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 56.93
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 3,7,11,15-tetramethylhexadec-2-enyl acetate?
The IUPAC name of 3,7,11,15-tetramethylhexadec-2-enyl acetate (CID 53425386) is 3,7,11,15-tetramethylhexadec-2-enyl acetate.
What is the SMILES notation for 3,7,11,15-tetramethylhexadec-2-enyl acetate?
The canonical SMILES for 3,7,11,15-tetramethylhexadec-2-enyl acetate is CC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 3,7,11,15-tetramethylhexadec-2-enyl acetate?
The InChIKey is JIGCTXHIECXYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3.
What are the key properties of 3,7,11,15-tetramethylhexadec-2-enyl acetate?
3,7,11,15-tetramethylhexadec-2-enyl acetate has a molecular weight of 338.58 g/mol, XLogP of 6.93, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11,15-tetramethylhexadec-2-enyl acetate is sourced from PubChem (CID 53425386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).