1-(4-methylphenyl)buta-2,3-dien-1-one

C11H10O — CID 15525531

IUPAC1-(4-methylphenyl)buta-2,3-dien-1-one
SMILESC=C=CC(=O)c1ccc(C)cc1
InChIInChI=1S/C11H10O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h4-8H,1H2,2H3
InChIKeyGQGMOJJLHTVFHY-UHFFFAOYSA-N
MW158.20 g/mol
LogP2.52
Rot. Bonds2

About 1-(4-methylphenyl)buta-2,3-dien-1-one

1-(4-methylphenyl)buta-2,3-dien-1-one (PubChem CID 15525531) has the molecular formula C11H10O and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-(4-methylphenyl)buta-2,3-dien-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)buta-2,3-dien-1-one
PubChem CID15525531
Molecular FormulaC11H10O
Molecular Weight158.20 g/mol
Exact Mass158.07
IUPAC Name1-(4-methylphenyl)buta-2,3-dien-1-one
SMILESC=C=CC(=O)c1ccc(C)cc1
InChIInChI=1S/C11H10O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h4-8H,1H2,2H3
InChIKeyGQGMOJJLHTVFHY-UHFFFAOYSA-N
XLogP2.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)silyl buta-2,3-dienoate
CID 123785549
(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one
CID 98548443
(E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile
CID 15563567
(E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 5370790
(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium
CID 161393105
(Z)-1-(4-methylphenyl)pent-2-en-1-one
CID 11672749
2-[4-(4-methylphenoxy)phenyl]-2-oxoacetaldehyde
CID 153186343
3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one
CID 53395942
1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen
CID 144635959
1-(4-methylphenyl)prop-2-en-1-one;7-oxabicyclo[4.2.0]octa-1,3,5-triene
CID 174386394
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
alumane;4-methylbenzoic acid
CID 173230362

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)buta-2,3-dien-1-one?
The IUPAC name of 1-(4-methylphenyl)buta-2,3-dien-1-one (CID 15525531) is 1-(4-methylphenyl)buta-2,3-dien-1-one.
What is the SMILES notation for 1-(4-methylphenyl)buta-2,3-dien-1-one?
The canonical SMILES for 1-(4-methylphenyl)buta-2,3-dien-1-one is C=C=CC(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)buta-2,3-dien-1-one?
The InChIKey is GQGMOJJLHTVFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h4-8H,1H2,2H3.
What are the key properties of 1-(4-methylphenyl)buta-2,3-dien-1-one?
1-(4-methylphenyl)buta-2,3-dien-1-one has a molecular weight of 158.20 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)buta-2,3-dien-1-one is sourced from PubChem (CID 15525531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).