[(7E)-4,5,8,12-tetramethyltrideca-3,7,11-trien-3-yl] acetate

C19H32O2 — CID 174437957

IUPAC[(7E)-4,5,8,12-tetramethyltrideca-3,7,11-trien-3-yl] acetate
SMILESCCC(OC(C)=O)=C(C)C(C)C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H32O2/c1-8-19(21-18(7)20)17(6)16(5)13-12-15(4)11-9-10-14(2)3/h10,12,16H,8-9,11,13H2,1-7H3/b15-12+,19-17?
InChIKeyXBWTYBGUIOTCMC-BEUZBMAYSA-N
MW292.46 g/mol
LogP5.95
Rot. Bonds8

About [(7E)-4,5,8,12-tetramethyltrideca-3,7,11-trien-3-yl] acetate

[(7E)-4,5,8,12-tetramethyltrideca-3,7,11-trien-3-yl] acetate (PubChem CID 174437957) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is [(7E)-4,5,8,12-tetramethyltrideca-3,7,11-trien-3-yl] acetate.

Molecular Properties

Compound Name[(7E)-4,5,8,12-tetramethyltrideca-3,7,11-trien-3-yl] acetate
PubChem CID174437957
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name[(7E)-4,5,8,12-tetramethyltrideca-3,7,11-trien-3-yl] acetate
SMILESCCC(OC(C)=O)=C(C)C(C)C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H32O2/c1-8-19(21-18(7)20)17(6)16(5)13-12-15(4)11-9-10-14(2)3/h10,12,16H,8-9,11,13H2,1-7H3/b15-12+,19-17?
InChIKeyXBWTYBGUIOTCMC-BEUZBMAYSA-N
XLogP5.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
CID 146405929
(6E,10E,14E)-2,6,10,14,17-pentamethyloctadeca-2,6,10,14-tetraene
CID 140685405
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
(4Z)-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 6476245
3-(2,6-dimethylhepta-1,5-dienyl)-6,10-dimethylundeca-5,9-dienoyl chloride
CID 57090053
2-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
CID 173203738
2-methoxy-5,9-dimethyldeca-4,8-dienoic acid
CID 91303762
(6E)-4-[(1E)-2,6-dimethylhepta-1,5-dienyl]-7,11-dimethyldodeca-6,10-dien-2-ol
CID 87169768
dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
CID 10597387
[(5E)-6,10-dimethylundeca-5,9-dien-2-yl] propanoate
CID 6391709
(6E,10E,14E,18E)-2,6,11,15,19-pentamethylhenicosa-2,6,10,14,18-pentaene
CID 91751137
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589

Frequently Asked Questions

What is the IUPAC name of [(7E)-4,5,8,12-tetramethyltrideca-3,7,11-trien-3-yl] acetate?
The IUPAC name of [(7E)-4,5,8,12-tetramethyltrideca-3,7,11-trien-3-yl] acetate (CID 174437957) is [(7E)-4,5,8,12-tetramethyltrideca-3,7,11-trien-3-yl] acetate.
What is the SMILES notation for [(7E)-4,5,8,12-tetramethyltrideca-3,7,11-trien-3-yl] acetate?
The canonical SMILES for [(7E)-4,5,8,12-tetramethyltrideca-3,7,11-trien-3-yl] acetate is CCC(OC(C)=O)=C(C)C(C)C/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(7E)-4,5,8,12-tetramethyltrideca-3,7,11-trien-3-yl] acetate?
The InChIKey is XBWTYBGUIOTCMC-BEUZBMAYSA-N. The full InChI is InChI=1S/C19H32O2/c1-8-19(21-18(7)20)17(6)16(5)13-12-15(4)11-9-10-14(2)3/h10,12,16H,8-9,11,13H2,1-7H3/b15-12+,19-17?.
What are the key properties of [(7E)-4,5,8,12-tetramethyltrideca-3,7,11-trien-3-yl] acetate?
[(7E)-4,5,8,12-tetramethyltrideca-3,7,11-trien-3-yl] acetate has a molecular weight of 292.46 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(7E)-4,5,8,12-tetramethyltrideca-3,7,11-trien-3-yl] acetate is sourced from PubChem (CID 174437957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).