[(2E)-3,7,11-trimethyldodeca-2,10-dienyl] propanoate

C18H32O2 — CID 6431103

IUPAC[(2E)-3,7,11-trimethyldodeca-2,10-dienyl] propanoate
SMILESCCC(=O)OC/C=C(\C)CCCC(C)CCC=C(C)C
InChIInChI=1S/C18H32O2/c1-6-18(19)20-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h9,13,16H,6-8,10-12,14H2,1-5H3/b17-13+
InChIKeyZIJDYKLYLBHYIJ-GHRIWEEISA-N
MW280.45 g/mol
LogP5.44
Rot. Bonds10

About [(2E)-3,7,11-trimethyldodeca-2,10-dienyl] propanoate

[(2E)-3,7,11-trimethyldodeca-2,10-dienyl] propanoate (PubChem CID 6431103) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is [(2E)-3,7,11-trimethyldodeca-2,10-dienyl] propanoate.

Molecular Properties

Compound Name[(2E)-3,7,11-trimethyldodeca-2,10-dienyl] propanoate
PubChem CID6431103
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name[(2E)-3,7,11-trimethyldodeca-2,10-dienyl] propanoate
SMILESCCC(=O)OC/C=C(\C)CCCC(C)CCC=C(C)C
InChIInChI=1S/C18H32O2/c1-6-18(19)20-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h9,13,16H,6-8,10-12,14H2,1-5H3/b17-13+
InChIKeyZIJDYKLYLBHYIJ-GHRIWEEISA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.44
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
Phytyl acetate
CID 637195
Phytol, acetate
CID 6428538
Zuretinol Acetate
CID 10245972
(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Geranyl 2-ethylbutyrate
CID 5362579
Retinyl propionate
CID 6394572
3,7,11,15-Tetramethylhexadec-2-en-1-yl acetate
CID 53425386
Phytyl laurate
CID 24837746
Retinol, 15-acetate, 13-cis-
CID 10359171

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7,11-trimethyldodeca-2,10-dienyl] propanoate?
The IUPAC name of [(2E)-3,7,11-trimethyldodeca-2,10-dienyl] propanoate (CID 6431103) is [(2E)-3,7,11-trimethyldodeca-2,10-dienyl] propanoate.
What is the SMILES notation for [(2E)-3,7,11-trimethyldodeca-2,10-dienyl] propanoate?
The canonical SMILES for [(2E)-3,7,11-trimethyldodeca-2,10-dienyl] propanoate is CCC(=O)OC/C=C(\C)CCCC(C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7,11-trimethyldodeca-2,10-dienyl] propanoate?
The InChIKey is ZIJDYKLYLBHYIJ-GHRIWEEISA-N. The full InChI is InChI=1S/C18H32O2/c1-6-18(19)20-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h9,13,16H,6-8,10-12,14H2,1-5H3/b17-13+.
What are the key properties of [(2E)-3,7,11-trimethyldodeca-2,10-dienyl] propanoate?
[(2E)-3,7,11-trimethyldodeca-2,10-dienyl] propanoate has a molecular weight of 280.45 g/mol, XLogP of 5.44, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7,11-trimethyldodeca-2,10-dienyl] propanoate is sourced from PubChem (CID 6431103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).