[(2E,5E)-3-acetyloxy-6,10-dimethyl-2-(2-oxoethylidene)undeca-5,9-dienyl] acetate

C19H28O5 — CID 11427672

IUPAC[(2E,5E)-3-acetyloxy-6,10-dimethyl-2-(2-oxoethylidene)undeca-5,9-dienyl] acetate
SMILESCC(=O)OC/C(=C\C=O)C(C/C=C(\C)CCC=C(C)C)OC(C)=O
InChIInChI=1S/C19H28O5/c1-14(2)7-6-8-15(3)9-10-19(24-17(5)22)18(11-12-20)13-23-16(4)21/h7,9,11-12,19H,6,8,10,13H2,1-5H3/b15-9+,18-11+
InChIKeyPWDWMTQBGUXLDX-KIYPEOPRSA-N
MW336.43 g/mol
LogP3.69
Rot. Bonds10

About [(2E,5E)-3-acetyloxy-6,10-dimethyl-2-(2-oxoethylidene)undeca-5,9-dienyl] acetate

[(2E,5E)-3-acetyloxy-6,10-dimethyl-2-(2-oxoethylidene)undeca-5,9-dienyl] acetate (PubChem CID 11427672) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is [(2E,5E)-3-acetyloxy-6,10-dimethyl-2-(2-oxoethylidene)undeca-5,9-dienyl] acetate.

Molecular Properties

Compound Name[(2E,5E)-3-acetyloxy-6,10-dimethyl-2-(2-oxoethylidene)undeca-5,9-dienyl] acetate
PubChem CID11427672
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name[(2E,5E)-3-acetyloxy-6,10-dimethyl-2-(2-oxoethylidene)undeca-5,9-dienyl] acetate
SMILESCC(=O)OC/C(=C\C=O)C(C/C=C(\C)CCC=C(C)C)OC(C)=O
InChIInChI=1S/C19H28O5/c1-14(2)7-6-8-15(3)9-10-19(24-17(5)22)18(11-12-20)13-23-16(4)21/h7,9,11-12,19H,6,8,10,13H2,1-5H3/b15-9+,18-11+
InChIKeyPWDWMTQBGUXLDX-KIYPEOPRSA-N
XLogP3.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate
CID 71665738
Hippolide E
CID 53355992
Taxifolial A
CID 21773730
Hippolide C
CID 53355990
Hippolide F
CID 53355993
[(2E,6E,9R,10E)-9-acetyloxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] acetate
CID 44584714
(2R)-4-methyl-2-[(E)-2-methyl-5-(5-oxo-2H-furan-3-yl)pent-2-enyl]-2H-furan-5-one
CID 14335215
[(2Z,5E,9E)-6,10,14-trimethyl-2-(2-oxoethylidene)pentadeca-5,9,13-trienyl] acetate
CID 21778095
[6,10,14-Trimethyl-2-(2-oxoethylidene)pentadeca-5,9,13-trienyl] acetate
CID 73837895
[(2Z,5E,7R)-7-hydroxy-6,10-dimethyl-2-[(E)-4-methyl-6-oxohex-4-enylidene]undeca-5,9-dienyl] acetate
CID 102522532
[(2Z,5R,6E,9R,10E)-5,9-diacetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate
CID 162877691
3-[(1R)-1-hydroxy-4-(hydroxymethyl)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one
CID 162933010

Frequently Asked Questions

What is the IUPAC name of [(2E,5E)-3-acetyloxy-6,10-dimethyl-2-(2-oxoethylidene)undeca-5,9-dienyl] acetate?
The IUPAC name of [(2E,5E)-3-acetyloxy-6,10-dimethyl-2-(2-oxoethylidene)undeca-5,9-dienyl] acetate (CID 11427672) is [(2E,5E)-3-acetyloxy-6,10-dimethyl-2-(2-oxoethylidene)undeca-5,9-dienyl] acetate.
What is the SMILES notation for [(2E,5E)-3-acetyloxy-6,10-dimethyl-2-(2-oxoethylidene)undeca-5,9-dienyl] acetate?
The canonical SMILES for [(2E,5E)-3-acetyloxy-6,10-dimethyl-2-(2-oxoethylidene)undeca-5,9-dienyl] acetate is CC(=O)OC/C(=C\C=O)C(C/C=C(\C)CCC=C(C)C)OC(C)=O.
What is the InChIKey of [(2E,5E)-3-acetyloxy-6,10-dimethyl-2-(2-oxoethylidene)undeca-5,9-dienyl] acetate?
The InChIKey is PWDWMTQBGUXLDX-KIYPEOPRSA-N. The full InChI is InChI=1S/C19H28O5/c1-14(2)7-6-8-15(3)9-10-19(24-17(5)22)18(11-12-20)13-23-16(4)21/h7,9,11-12,19H,6,8,10,13H2,1-5H3/b15-9+,18-11+.
What are the key properties of [(2E,5E)-3-acetyloxy-6,10-dimethyl-2-(2-oxoethylidene)undeca-5,9-dienyl] acetate?
[(2E,5E)-3-acetyloxy-6,10-dimethyl-2-(2-oxoethylidene)undeca-5,9-dienyl] acetate has a molecular weight of 336.43 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,5E)-3-acetyloxy-6,10-dimethyl-2-(2-oxoethylidene)undeca-5,9-dienyl] acetate is sourced from PubChem (CID 11427672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).