(3E,5E,7Z)-8-methyldeca-3,5,7-trien-9-yn-2-one

C11H12O — CID 12588446

IUPAC(3E,5E,7Z)-8-methyldeca-3,5,7-trien-9-yn-2-one
SMILESC#C/C(C)=C\C=C\C=C\C(C)=O
InChIInChI=1S/C11H12O/c1-4-10(2)8-6-5-7-9-11(3)12/h1,5-9H,2-3H3/b6-5+,9-7+,10-8-
InChIKeyVBLMTKOYWSXAPN-ZWXHFMTFSA-N
MW160.22 g/mol
LogP2.27
Rot. Bonds3

About (3E,5E,7Z)-8-methyldeca-3,5,7-trien-9-yn-2-one

(3E,5E,7Z)-8-methyldeca-3,5,7-trien-9-yn-2-one (PubChem CID 12588446) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is (3E,5E,7Z)-8-methyldeca-3,5,7-trien-9-yn-2-one.

Molecular Properties

Compound Name(3E,5E,7Z)-8-methyldeca-3,5,7-trien-9-yn-2-one
PubChem CID12588446
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name(3E,5E,7Z)-8-methyldeca-3,5,7-trien-9-yn-2-one
SMILESC#C/C(C)=C\C=C\C=C\C(C)=O
InChIInChI=1S/C11H12O/c1-4-10(2)8-6-5-7-9-11(3)12/h1,5-9H,2-3H3/b6-5+,9-7+,10-8-
InChIKeyVBLMTKOYWSXAPN-ZWXHFMTFSA-N
XLogP2.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.27
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3E,5E,7Z)-8-methyldeca-3,5,7-trien-9-yn-2-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

(3E,5E,7E)-8-methyldeca-3,5,7-trien-9-yn-2-one
CID 121217803
(3Z,5E,8E,10E,12E,14Z,20Z,22E,24E,27E,29Z)-3,15,20,30-tetramethyldotriaconta-3,5,8,10,12,14,20,22,24,27,29-undecaen-1,16,18,31-tetrayne-7,26-dione
CID 10345746
(3E,5Z,7E)-deca-3,5,7-triene-2,9-dione
CID 10749538
3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-dione
CID 71387660
6-oxohepta-2,4-dienal
CID 54295604
(3E,5E)-3-ethyl-6-methylocta-3,5-dien-7-yn-2-one
CID 12858505
(3Z)-hepta-3,5-dien-2-one
CID 123850748
(3Z,5E)-hepta-3,5-dien-2-one
CID 12524557
3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-diol
CID 71387659
(2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid
CID 158800502
(E)-hex-3-ene-2,5-dione
CID 5363639
(3Z,5E)-octa-3,5-dien-2-one
CID 6428552

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7Z)-8-methyldeca-3,5,7-trien-9-yn-2-one?
The IUPAC name of (3E,5E,7Z)-8-methyldeca-3,5,7-trien-9-yn-2-one (CID 12588446) is (3E,5E,7Z)-8-methyldeca-3,5,7-trien-9-yn-2-one.
What is the SMILES notation for (3E,5E,7Z)-8-methyldeca-3,5,7-trien-9-yn-2-one?
The canonical SMILES for (3E,5E,7Z)-8-methyldeca-3,5,7-trien-9-yn-2-one is C#C/C(C)=C\C=C\C=C\C(C)=O.
What is the InChIKey of (3E,5E,7Z)-8-methyldeca-3,5,7-trien-9-yn-2-one?
The InChIKey is VBLMTKOYWSXAPN-ZWXHFMTFSA-N. The full InChI is InChI=1S/C11H12O/c1-4-10(2)8-6-5-7-9-11(3)12/h1,5-9H,2-3H3/b6-5+,9-7+,10-8-.
What are the key properties of (3E,5E,7Z)-8-methyldeca-3,5,7-trien-9-yn-2-one?
(3E,5E,7Z)-8-methyldeca-3,5,7-trien-9-yn-2-one has a molecular weight of 160.22 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7Z)-8-methyldeca-3,5,7-trien-9-yn-2-one is sourced from PubChem (CID 12588446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).