(5E,7E,9E)-3,3,12-trimethyltrideca-5,7,9-trien-4-one

C16H26O — CID 89128735

IUPAC(5E,7E,9E)-3,3,12-trimethyltrideca-5,7,9-trien-4-one
SMILESCCC(C)(C)C(=O)/C=C/C=C/C=C/CC(C)C
InChIInChI=1S/C16H26O/c1-6-16(4,5)15(17)13-11-9-7-8-10-12-14(2)3/h7-11,13-14H,6,12H2,1-5H3/b9-7+,10-8+,13-11+
InChIKeyYQTGEHRBEYOANO-CWCVLZLJSA-N
MW234.38 g/mol
LogP4.71
Rot. Bonds7

About (5E,7E,9E)-3,3,12-trimethyltrideca-5,7,9-trien-4-one

(5E,7E,9E)-3,3,12-trimethyltrideca-5,7,9-trien-4-one (PubChem CID 89128735) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (5E,7E,9E)-3,3,12-trimethyltrideca-5,7,9-trien-4-one.

Molecular Properties

Compound Name(5E,7E,9E)-3,3,12-trimethyltrideca-5,7,9-trien-4-one
PubChem CID89128735
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(5E,7E,9E)-3,3,12-trimethyltrideca-5,7,9-trien-4-one
SMILESCCC(C)(C)C(=O)/C=C/C=C/C=C/CC(C)C
InChIInChI=1S/C16H26O/c1-6-16(4,5)15(17)13-11-9-7-8-10-12-14(2)3/h7-11,13-14H,6,12H2,1-5H3/b9-7+,10-8+,13-11+
InChIKeyYQTGEHRBEYOANO-CWCVLZLJSA-N
XLogP4.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5E,7E,9E)-3,3,12-trimethyltrideca-5,7,9-trien-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E,6E,8E)-2,2,11-trimethyldodeca-4,6,8-trien-3-one
CID 58017756
9,9-dimethylundeca-4,6-diene-3,8-dione
CID 91090491
(E)-5,5-dimethylhept-2-en-4-one
CID 88902655
[(2Z,4E)-7-methylocta-2,4-dienoyl] (2Z,4E)-7-methylocta-2,4-dienoate
CID 11185384
(4E,6E)-2,2-dimethylnona-4,6-dien-3-one
CID 88588845
(E)-5,5-dimethyl-1-(methylamino)hept-2-en-4-one;ethane
CID 145078658
(E)-6-methylhept-3-en-2-one
CID 5462986
tert-butyl (E)-5-methylhex-2-enoate
CID 11446750
ethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate
CID 88840952
8,8,9-trimethyldeca-3,5-diene-2,7-dione
CID 540322
(4E,6E)-2-methyldeca-4,6-diene
CID 102247745
(3E,5E,7E)-2,10-dimethylundeca-3,5,7-triene
CID 58373550

Frequently Asked Questions

What is the IUPAC name of (5E,7E,9E)-3,3,12-trimethyltrideca-5,7,9-trien-4-one?
The IUPAC name of (5E,7E,9E)-3,3,12-trimethyltrideca-5,7,9-trien-4-one (CID 89128735) is (5E,7E,9E)-3,3,12-trimethyltrideca-5,7,9-trien-4-one.
What is the SMILES notation for (5E,7E,9E)-3,3,12-trimethyltrideca-5,7,9-trien-4-one?
The canonical SMILES for (5E,7E,9E)-3,3,12-trimethyltrideca-5,7,9-trien-4-one is CCC(C)(C)C(=O)/C=C/C=C/C=C/CC(C)C.
What is the InChIKey of (5E,7E,9E)-3,3,12-trimethyltrideca-5,7,9-trien-4-one?
The InChIKey is YQTGEHRBEYOANO-CWCVLZLJSA-N. The full InChI is InChI=1S/C16H26O/c1-6-16(4,5)15(17)13-11-9-7-8-10-12-14(2)3/h7-11,13-14H,6,12H2,1-5H3/b9-7+,10-8+,13-11+.
What are the key properties of (5E,7E,9E)-3,3,12-trimethyltrideca-5,7,9-trien-4-one?
(5E,7E,9E)-3,3,12-trimethyltrideca-5,7,9-trien-4-one has a molecular weight of 234.38 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E,9E)-3,3,12-trimethyltrideca-5,7,9-trien-4-one is sourced from PubChem (CID 89128735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).