2-methyl-5-(4-methylphenyl)pent-1-en-3-one

C13H16O — CID 105113096

IUPAC2-methyl-5-(4-methylphenyl)pent-1-en-3-one
SMILESC=C(C)C(=O)CCc1ccc(C)cc1
InChIInChI=1S/C13H16O/c1-10(2)13(14)9-8-12-6-4-11(3)5-7-12/h4-7H,1,8-9H2,2-3H3
InChIKeyWEHNOVWCNCHDDU-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.07
Rot. Bonds4

About 2-methyl-5-(4-methylphenyl)pent-1-en-3-one

2-methyl-5-(4-methylphenyl)pent-1-en-3-one (PubChem CID 105113096) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-methyl-5-(4-methylphenyl)pent-1-en-3-one.

Molecular Properties

Compound Name2-methyl-5-(4-methylphenyl)pent-1-en-3-one
PubChem CID105113096
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name2-methyl-5-(4-methylphenyl)pent-1-en-3-one
SMILESC=C(C)C(=O)CCc1ccc(C)cc1
InChIInChI=1S/C13H16O/c1-10(2)13(14)9-8-12-6-4-11(3)5-7-12/h4-7H,1,8-9H2,2-3H3
InChIKeyWEHNOVWCNCHDDU-UHFFFAOYSA-N
XLogP3.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.07
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

ethane;4-(4-methylphenyl)butan-2-one
CID 142847870
ethane;3-(4-methylphenyl)propanamide
CID 142510251
1-hydroxy-4-(4-methylphenyl)butan-2-one
CID 22628483
1-methyl-4-(3-methylidenepentyl)benzene
CID 18956749
5-methyl-1-(4-methylphenyl)hex-4-en-3-one
CID 58766543
5-methylidene-1-(4-methylphenyl)heptan-3-one
CID 105113317
methane;5-(4-methylphenyl)pentan-2-one
CID 159376155
ethane;1-(4-methylphenyl)hexan-3-one
CID 143103433
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
4-(8-methyl-7-oxonon-8-enyl)benzaldehyde
CID 158019415
1-methyl-4-[4-[(4Z)-6-methyl-3-methylidenehepta-4,6-dienyl]phenyl]benzene
CID 145203948
3-[4-(4-methylphenyl)phenyl]-N-oxopropanamide
CID 142073021

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylphenyl)pent-1-en-3-one?
The IUPAC name of 2-methyl-5-(4-methylphenyl)pent-1-en-3-one (CID 105113096) is 2-methyl-5-(4-methylphenyl)pent-1-en-3-one.
What is the SMILES notation for 2-methyl-5-(4-methylphenyl)pent-1-en-3-one?
The canonical SMILES for 2-methyl-5-(4-methylphenyl)pent-1-en-3-one is C=C(C)C(=O)CCc1ccc(C)cc1.
What is the InChIKey of 2-methyl-5-(4-methylphenyl)pent-1-en-3-one?
The InChIKey is WEHNOVWCNCHDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-10(2)13(14)9-8-12-6-4-11(3)5-7-12/h4-7H,1,8-9H2,2-3H3.
What are the key properties of 2-methyl-5-(4-methylphenyl)pent-1-en-3-one?
2-methyl-5-(4-methylphenyl)pent-1-en-3-one has a molecular weight of 188.27 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylphenyl)pent-1-en-3-one is sourced from PubChem (CID 105113096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).