2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone

C22H30O — CID 23168110

IUPAC2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
SMILESCC(=O)c1ccc(CC(C)C)cc1.CC(C)Cc1ccccc1
InChIInChI=1S/C12H16O.C10H14/c1-9(2)8-11-4-6-12(7-5-11)10(3)13;1-9(2)8-10-6-4-3-5-7-10/h4-7,9H,8H2,1-3H3;3-7,9H,8H2,1-2H3
InChIKeyCDCQAQVVTLQBER-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.97
Rot. Bonds5

About 2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone

2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone (PubChem CID 23168110) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is 2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone.

Molecular Properties

Compound Name2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
PubChem CID23168110
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
SMILESCC(=O)c1ccc(CC(C)C)cc1.CC(C)Cc1ccccc1
InChIInChI=1S/C12H16O.C10H14/c1-9(2)8-11-4-6-12(7-5-11)10(3)13;1-9(2)8-10-6-4-3-5-7-10/h4-7,9H,8H2,1-3H3;3-7,9H,8H2,1-2H3
InChIKeyCDCQAQVVTLQBER-UHFFFAOYSA-N
XLogP5.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone
CID 57238038
ethane;2-methylpropylbenzene
CID 162200929
formic acid;2-methylpropylbenzene
CID 162001374
4-[(4-acetylbenzoyl)amino]-5-phenylpentanoic acid
CID 120546799
1-ethyl-4-(2-methylpropyl)benzene;methane;7-methyloctan-2-one;1-[4-(2-methylpropyl)phenyl]ethanone;1-[4-(2-methylpropyl)phenyl]-3-phenylpropan-2-one
CID 165110065
1-(2-methylpropyl)-4-(2-phenylethyl)benzene
CID 56625667
1-[4-(4-benzylphenyl)phenyl]ethanone
CID 67858865
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119
1-fluoro-4-(2-methylpropyl)benzene;2-methylpropylbenzene
CID 145233135
1-(2-methylpropyl)-4-prop-1-en-2-ylbenzene
CID 10176333
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438

Frequently Asked Questions

What is the IUPAC name of 2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone?
The IUPAC name of 2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone (CID 23168110) is 2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone.
What is the SMILES notation for 2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone?
The canonical SMILES for 2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone is CC(=O)c1ccc(CC(C)C)cc1.CC(C)Cc1ccccc1.
What is the InChIKey of 2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone?
The InChIKey is CDCQAQVVTLQBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O.C10H14/c1-9(2)8-11-4-6-12(7-5-11)10(3)13;1-9(2)8-10-6-4-3-5-7-10/h4-7,9H,8H2,1-3H3;3-7,9H,8H2,1-2H3.
What are the key properties of 2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone?
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone has a molecular weight of 310.48 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone is sourced from PubChem (CID 23168110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).