(3E,5E)-6-methyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one

C12H16O — CID 88886071

IUPAC(3E,5E)-6-methyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one
SMILESC=C/C(C)=C/C=C(\C(=C)C)C(C)=O
InChIInChI=1S/C12H16O/c1-6-10(4)7-8-12(9(2)3)11(5)13/h6-8H,1-2H2,3-5H3/b10-7+,12-8+
InChIKeyMAEOWBKKODDDJU-SMTGYRLFSA-N
MW176.26 g/mol
LogP3.21
Rot. Bonds4

About (3E,5E)-6-methyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one

(3E,5E)-6-methyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one (PubChem CID 88886071) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (3E,5E)-6-methyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one.

Molecular Properties

Compound Name(3E,5E)-6-methyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one
PubChem CID88886071
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(3E,5E)-6-methyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one
SMILESC=C/C(C)=C/C=C(\C(=C)C)C(C)=O
InChIInChI=1S/C12H16O/c1-6-10(4)7-8-12(9(2)3)11(5)13/h6-8H,1-2H2,3-5H3/b10-7+,12-8+
InChIKeyMAEOWBKKODDDJU-SMTGYRLFSA-N
XLogP3.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.21
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 (3E,5E)-6-methyl-3-prop-1-en-2-ylocta-3,5,7-trien-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

(3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene
CID 145084506
hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)
CID 157464635
(Z)-but-2-ene;(3E,5Z)-3,6-dimethylocta-1,3,5,7-tetraene
CID 163402506
but-3-en-2-one;methane;3-methylbut-3-en-2-one
CID 159829669
(3E)-3-methylhexa-1,3,5-triene
CID 5367380
3-(3-methylbut-2-enylidene)pentane-2,4-dione
CID 12500717
methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate
CID 87948961
(3E,5E)-4,6-dimethyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one
CID 143377880
but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene
CID 160787956
(3Z)-3-(1-fluoroethenyl)hexa-3,5-dien-2-one
CID 142839788
(3E,5Z)-3-chloro-6-methylocta-1,3,5,7-tetraene;ethane
CID 143902080
ethane;ethene;(3Z)-3-methylhexa-1,3,5-triene
CID 145383595

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-methyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one?
The IUPAC name of (3E,5E)-6-methyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one (CID 88886071) is (3E,5E)-6-methyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one.
What is the SMILES notation for (3E,5E)-6-methyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one?
The canonical SMILES for (3E,5E)-6-methyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one is C=C/C(C)=C/C=C(\C(=C)C)C(C)=O.
What is the InChIKey of (3E,5E)-6-methyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one?
The InChIKey is MAEOWBKKODDDJU-SMTGYRLFSA-N. The full InChI is InChI=1S/C12H16O/c1-6-10(4)7-8-12(9(2)3)11(5)13/h6-8H,1-2H2,3-5H3/b10-7+,12-8+.
What are the key properties of (3E,5E)-6-methyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one?
(3E,5E)-6-methyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one has a molecular weight of 176.26 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-methyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one is sourced from PubChem (CID 88886071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).