1-(3,5-dimethylphenyl)-3-methylbut-3-en-2-one

C13H16O — CID 79189598

IUPAC1-(3,5-dimethylphenyl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C13H16O/c1-9(2)13(14)8-12-6-10(3)5-11(4)7-12/h5-7H,1,8H2,2-4H3
InChIKeyATEUBDNUERDZOO-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.99
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-3-methylbut-3-en-2-one

1-(3,5-dimethylphenyl)-3-methylbut-3-en-2-one (PubChem CID 79189598) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-methylbut-3-en-2-one
PubChem CID79189598
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name1-(3,5-dimethylphenyl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C13H16O/c1-9(2)13(14)8-12-6-10(3)5-11(4)7-12/h5-7H,1,8H2,2-4H3
InChIKeyATEUBDNUERDZOO-UHFFFAOYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3,5-dimethylphenyl)-3-methylbut-3-en-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

1-(3,5-dichloro-4-hydroxyphenyl)-3-methylbut-3-en-2-one
CID 58716056
1-(3-bromo-5-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446397
2-(3,5-dimethylphenyl)acetic acid;ethane
CID 143170600
1-(2-chloro-4-methylphenyl)-3-methylbut-3-en-2-one
CID 106867179
1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one
CID 22558548
1-(2-amino-4-pyridinyl)-3-methylbut-3-en-2-one
CID 103446347
1-[(2Z)-2-ethenyl-5-methylhexa-2,4-dienyl]-3,5-dimethylbenzene
CID 156737958
4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide
CID 58422539
2-methyl-5-(4-methylphenyl)pent-1-en-3-one
CID 105113096
1-(3,5-dimethylphenyl)-3-(ethylamino)propan-2-one
CID 116562424
4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one
CID 57084470
1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one
CID 115780969

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-methylbut-3-en-2-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-methylbut-3-en-2-one (CID 79189598) is 1-(3,5-dimethylphenyl)-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-methylbut-3-en-2-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-methylbut-3-en-2-one is C=C(C)C(=O)Cc1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-methylbut-3-en-2-one?
The InChIKey is ATEUBDNUERDZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-9(2)13(14)8-12-6-10(3)5-11(4)7-12/h5-7H,1,8H2,2-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-methylbut-3-en-2-one?
1-(3,5-dimethylphenyl)-3-methylbut-3-en-2-one has a molecular weight of 188.27 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 79189598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).