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

C22H42O2 — CID 92973629

IUPAC[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](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/b21-16+/t19-,20-/m0/s1
InChIKeyJIGCTXHIECXYRJ-REYVGQHQSA-N
MW338.58 g/mol
LogP6.93
Rot. Bonds14

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

[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] acetate (PubChem CID 92973629) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] acetate.

Molecular Properties

Compound Name[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] acetate
PubChem CID92973629
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](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/b21-16+/t19-,20-/m0/s1
InChIKeyJIGCTXHIECXYRJ-REYVGQHQSA-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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Related Compounds

Retinol, acetate
CID 638034
Hydroprene
CID 5372477
S-Hydroprene
CID 5282198
Kinoprene
CID 6434236
Phytyl acetate
CID 637195
Phytol, acetate
CID 6428538
Zuretinol Acetate
CID 10245972
Retinyl propionate
CID 6394572
3,7,11,15-Tetramethylhexadec-2-en-1-yl acetate
CID 53425386
Kinoprene, S-
CID 18772461
Retinol, 15-acetate, 13-cis-
CID 10359171
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 44575794

Frequently Asked Questions

What is the IUPAC name of [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] acetate?
The IUPAC name of [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] acetate (CID 92973629) is [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] acetate.
What is the SMILES notation for [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] acetate?
The canonical SMILES for [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] acetate is CC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C.
What is the InChIKey of [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] acetate?
The InChIKey is JIGCTXHIECXYRJ-REYVGQHQSA-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/b21-16+/t19-,20-/m0/s1.
What are the key properties of [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] acetate?
[(E,7S,11S)-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 [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] acetate is sourced from PubChem (CID 92973629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).