(3E,5E)-4,6-dimethyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one

C13H18O — CID 143377880

IUPAC(3E,5E)-4,6-dimethyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one
SMILESC=C/C(C)=C/C(C)=C(\C(=C)C)C(C)=O
InChIInChI=1S/C13H18O/c1-7-10(4)8-11(5)13(9(2)3)12(6)14/h7-8H,1-2H2,3-6H3/b10-8+,13-11+
InChIKeyDKYPZEPEELFPMR-HATNNVTISA-N
MW190.29 g/mol
LogP3.60
Rot. Bonds4

About (3E,5E)-4,6-dimethyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one

(3E,5E)-4,6-dimethyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one (PubChem CID 143377880) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (3E,5E)-4,6-dimethyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one.

Molecular Properties

Compound Name(3E,5E)-4,6-dimethyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one
PubChem CID143377880
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(3E,5E)-4,6-dimethyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one
SMILESC=C/C(C)=C/C(C)=C(\C(=C)C)C(C)=O
InChIInChI=1S/C13H18O/c1-7-10(4)8-11(5)13(9(2)3)12(6)14/h7-8H,1-2H2,3-6H3/b10-8+,13-11+
InChIKeyDKYPZEPEELFPMR-HATNNVTISA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.60
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'}

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Related Compounds

[(4Z)-5-methyl-2-oxohepta-4,6-dien-3-ylidene]tungsten
CID 59917037
hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)
CID 157464635
but-3-en-2-one;methane;3-methylbut-3-en-2-one
CID 159829669
(3Z,5E)-3,5-dimethyl-6-prop-1-en-2-ylsulfanylhepta-1,3,5-triene
CID 170050507
(3E,5E)-6-methyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one
CID 88886071
methyl 4-methyl-2-methylidenehexa-3,5-dienoate
CID 173110584
but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene
CID 160787956
2-bromo-4-methylhexa-1,3,5-triene
CID 91031136
(5Z)-2-amino-6-methylocta-2,5,7-trien-4-one
CID 163530566
(3E,5E)-4-chloro-3,6-dimethylocta-1,3,5,7-tetraene
CID 139683602
3-ethenyl-2,5-dimethyl-4-prop-1-en-2-ylhexa-1,3,5-triene
CID 170590567
(3E)-3,4-dimethylhexa-3,5-dien-2-one
CID 45085191

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-4,6-dimethyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one?
The IUPAC name of (3E,5E)-4,6-dimethyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one (CID 143377880) is (3E,5E)-4,6-dimethyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one.
What is the SMILES notation for (3E,5E)-4,6-dimethyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one?
The canonical SMILES for (3E,5E)-4,6-dimethyl-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(C)=O.
What is the InChIKey of (3E,5E)-4,6-dimethyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one?
The InChIKey is DKYPZEPEELFPMR-HATNNVTISA-N. The full InChI is InChI=1S/C13H18O/c1-7-10(4)8-11(5)13(9(2)3)12(6)14/h7-8H,1-2H2,3-6H3/b10-8+,13-11+.
What are the key properties of (3E,5E)-4,6-dimethyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one?
(3E,5E)-4,6-dimethyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-4,6-dimethyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one is sourced from PubChem (CID 143377880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).