(5E,7Z)-9-methoxy-2,5-dimethyldeca-5,7-dien-4-one

C13H22O2 — CID 142960545

IUPAC(5E,7Z)-9-methoxy-2,5-dimethyldeca-5,7-dien-4-one
SMILESCOC(C)/C=C\C=C(/C)C(=O)CC(C)C
InChIInChI=1S/C13H22O2/c1-10(2)9-13(14)11(3)7-6-8-12(4)15-5/h6-8,10,12H,9H2,1-5H3/b8-6-,11-7+
InChIKeyPVHJGJIFGGOFNI-FAWHLJIPSA-N
MW210.32 g/mol
LogP3.14
Rot. Bonds6

About (5E,7Z)-9-methoxy-2,5-dimethyldeca-5,7-dien-4-one

(5E,7Z)-9-methoxy-2,5-dimethyldeca-5,7-dien-4-one (PubChem CID 142960545) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (5E,7Z)-9-methoxy-2,5-dimethyldeca-5,7-dien-4-one.

Molecular Properties

Compound Name(5E,7Z)-9-methoxy-2,5-dimethyldeca-5,7-dien-4-one
PubChem CID142960545
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(5E,7Z)-9-methoxy-2,5-dimethyldeca-5,7-dien-4-one
SMILESCOC(C)/C=C\C=C(/C)C(=O)CC(C)C
InChIInChI=1S/C13H22O2/c1-10(2)9-13(14)11(3)7-6-8-12(4)15-5/h6-8,10,12H,9H2,1-5H3/b8-6-,11-7+
InChIKeyPVHJGJIFGGOFNI-FAWHLJIPSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,7Z)-9-methoxy-2,5-dimethyldeca-5,7-dien-4-one?
The IUPAC name of (5E,7Z)-9-methoxy-2,5-dimethyldeca-5,7-dien-4-one (CID 142960545) is (5E,7Z)-9-methoxy-2,5-dimethyldeca-5,7-dien-4-one.
What is the SMILES notation for (5E,7Z)-9-methoxy-2,5-dimethyldeca-5,7-dien-4-one?
The canonical SMILES for (5E,7Z)-9-methoxy-2,5-dimethyldeca-5,7-dien-4-one is COC(C)/C=C\C=C(/C)C(=O)CC(C)C.
What is the InChIKey of (5E,7Z)-9-methoxy-2,5-dimethyldeca-5,7-dien-4-one?
The InChIKey is PVHJGJIFGGOFNI-FAWHLJIPSA-N. The full InChI is InChI=1S/C13H22O2/c1-10(2)9-13(14)11(3)7-6-8-12(4)15-5/h6-8,10,12H,9H2,1-5H3/b8-6-,11-7+.
What are the key properties of (5E,7Z)-9-methoxy-2,5-dimethyldeca-5,7-dien-4-one?
(5E,7Z)-9-methoxy-2,5-dimethyldeca-5,7-dien-4-one has a molecular weight of 210.32 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7Z)-9-methoxy-2,5-dimethyldeca-5,7-dien-4-one is sourced from PubChem (CID 142960545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).