ethane;4-(4-methylphenyl)butan-2-one

C13H20O — CID 142847870

IUPACethane;4-(4-methylphenyl)butan-2-one
SMILESCC.CC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C11H14O.C2H6/c1-9-3-6-11(7-4-9)8-5-10(2)12;1-2/h3-4,6-7H,5,8H2,1-2H3;1-2H3
InChIKeyKJCQBNASGOUHHD-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.54
Rot. Bonds3

About ethane;4-(4-methylphenyl)butan-2-one

ethane;4-(4-methylphenyl)butan-2-one (PubChem CID 142847870) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is ethane;4-(4-methylphenyl)butan-2-one.

Molecular Properties

Compound Nameethane;4-(4-methylphenyl)butan-2-one
PubChem CID142847870
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Nameethane;4-(4-methylphenyl)butan-2-one
SMILESCC.CC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C11H14O.C2H6/c1-9-3-6-11(7-4-9)8-5-10(2)12;1-2/h3-4,6-7H,5,8H2,1-2H3;1-2H3
InChIKeyKJCQBNASGOUHHD-UHFFFAOYSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze ethane;4-(4-methylphenyl)butan-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

methane;5-(4-methylphenyl)pentan-2-one
CID 159376155
ethane;3-(4-methylphenyl)propanamide
CID 142510251
4-(4-bromophenyl)butan-2-one;ethane
CID 142922881
ethane;1-(4-methylphenyl)hexan-3-one
CID 143103433
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
2-methyl-5-(4-methylphenyl)pent-1-en-3-one
CID 105113096
1-hydroxy-4-(4-methylphenyl)butan-2-one
CID 22628483
5-methyl-1-(4-methylphenyl)hex-4-en-3-one
CID 58766543
1-cyclopropyl-3-(4-methylphenyl)propan-1-one;ethane
CID 143103497
4-(4-hexylphenyl)butan-2-one
CID 67820742
4-(4-but-3-enylphenyl)butan-2-one
CID 102388020
3-[4-(4-methylphenyl)phenyl]-N-oxopropanamide
CID 142073021

Frequently Asked Questions

What is the IUPAC name of ethane;4-(4-methylphenyl)butan-2-one?
The IUPAC name of ethane;4-(4-methylphenyl)butan-2-one (CID 142847870) is ethane;4-(4-methylphenyl)butan-2-one.
What is the SMILES notation for ethane;4-(4-methylphenyl)butan-2-one?
The canonical SMILES for ethane;4-(4-methylphenyl)butan-2-one is CC.CC(=O)CCc1ccc(C)cc1.
What is the InChIKey of ethane;4-(4-methylphenyl)butan-2-one?
The InChIKey is KJCQBNASGOUHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C2H6/c1-9-3-6-11(7-4-9)8-5-10(2)12;1-2/h3-4,6-7H,5,8H2,1-2H3;1-2H3.
What are the key properties of ethane;4-(4-methylphenyl)butan-2-one?
ethane;4-(4-methylphenyl)butan-2-one has a molecular weight of 192.30 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4-methylphenyl)butan-2-one is sourced from PubChem (CID 142847870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).