(3E,5E)-5,7-dimethyldeca-3,5,9-trien-2-one

C12H18O — CID 6364610

IUPAC(3E,5E)-5,7-dimethyldeca-3,5,9-trien-2-one
SMILESC=CCC(C)/C=C(C)/C=C/C(C)=O
InChIInChI=1S/C12H18O/c1-5-6-10(2)9-11(3)7-8-12(4)13/h5,7-10H,1,6H2,2-4H3/b8-7+,11-9+
InChIKeyIXZWQDWXMZBAEO-MFDVASPDSA-N
MW178.27 g/mol
LogP3.29
Rot. Bonds5

About (3E,5E)-5,7-dimethyldeca-3,5,9-trien-2-one

(3E,5E)-5,7-dimethyldeca-3,5,9-trien-2-one (PubChem CID 6364610) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (3E,5E)-5,7-dimethyldeca-3,5,9-trien-2-one.

Molecular Properties

Compound Name(3E,5E)-5,7-dimethyldeca-3,5,9-trien-2-one
PubChem CID6364610
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(3E,5E)-5,7-dimethyldeca-3,5,9-trien-2-one
SMILESC=CCC(C)/C=C(C)/C=C/C(C)=O
InChIInChI=1S/C12H18O/c1-5-6-10(2)9-11(3)7-8-12(4)13/h5,7-10H,1,6H2,2-4H3/b8-7+,11-9+
InChIKeyIXZWQDWXMZBAEO-MFDVASPDSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (3E,5E)-5,7-dimethyldeca-3,5,9-trien-2-one?
The IUPAC name of (3E,5E)-5,7-dimethyldeca-3,5,9-trien-2-one (CID 6364610) is (3E,5E)-5,7-dimethyldeca-3,5,9-trien-2-one.
What is the SMILES notation for (3E,5E)-5,7-dimethyldeca-3,5,9-trien-2-one?
The canonical SMILES for (3E,5E)-5,7-dimethyldeca-3,5,9-trien-2-one is C=CCC(C)/C=C(C)/C=C/C(C)=O.
What is the InChIKey of (3E,5E)-5,7-dimethyldeca-3,5,9-trien-2-one?
The InChIKey is IXZWQDWXMZBAEO-MFDVASPDSA-N. The full InChI is InChI=1S/C12H18O/c1-5-6-10(2)9-11(3)7-8-12(4)13/h5,7-10H,1,6H2,2-4H3/b8-7+,11-9+.
What are the key properties of (3E,5E)-5,7-dimethyldeca-3,5,9-trien-2-one?
(3E,5E)-5,7-dimethyldeca-3,5,9-trien-2-one has a molecular weight of 178.27 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5,7-dimethyldeca-3,5,9-trien-2-one is sourced from PubChem (CID 6364610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).