1-[1-(4-methylphenyl)cyclobutyl]propane-1,2-dione

C14H16O2 — CID 122222517

IUPAC1-[1-(4-methylphenyl)cyclobutyl]propane-1,2-dione
SMILESCC(=O)C(=O)C1(c2ccc(C)cc2)CCC1
InChIInChI=1S/C14H16O2/c1-10-4-6-12(7-5-10)14(8-3-9-14)13(16)11(2)15/h4-7H,3,8-9H2,1-2H3
InChIKeyJHJZUKBKYQJWHQ-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.57
Rot. Bonds3

About 1-[1-(4-methylphenyl)cyclobutyl]propane-1,2-dione

1-[1-(4-methylphenyl)cyclobutyl]propane-1,2-dione (PubChem CID 122222517) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)cyclobutyl]propane-1,2-dione.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)cyclobutyl]propane-1,2-dione
PubChem CID122222517
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name1-[1-(4-methylphenyl)cyclobutyl]propane-1,2-dione
SMILESCC(=O)C(=O)C1(c2ccc(C)cc2)CCC1
InChIInChI=1S/C14H16O2/c1-10-4-6-12(7-5-10)14(8-3-9-14)13(16)11(2)15/h4-7H,3,8-9H2,1-2H3
InChIKeyJHJZUKBKYQJWHQ-UHFFFAOYSA-N
XLogP2.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)cyclobutane-1-carboxylic acid
CID 23295038
[1-(4-methylphenyl)cyclobutyl]-piperidin-1-ylmethanone
CID 146883856
methyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 59175396
1-[4-(4-methylphenyl)piperidin-4-yl]ethanone
CID 82285208
1-[1-(3-chlorophenyl)cyclobutyl]propane-1,2-dione
CID 122222520
3-(methylamino)-1-[1-(4-methylphenyl)cyclobutyl]propan-1-one
CID 142832825
1-[1-(4-methylphenyl)cyclobutyl]-2-pyrrolidin-1-ylethanone
CID 59019691
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
2-(methylamino)-1-[1-(4-methylphenyl)cyclopentyl]ethanone
CID 59019872
(1-methylpiperidin-4-yl) 1-(4-methylphenyl)cyclobutane-1-carboxylate
CID 23295066
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
4-hydroxy-1-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 83714976

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)cyclobutyl]propane-1,2-dione?
The IUPAC name of 1-[1-(4-methylphenyl)cyclobutyl]propane-1,2-dione (CID 122222517) is 1-[1-(4-methylphenyl)cyclobutyl]propane-1,2-dione.
What is the SMILES notation for 1-[1-(4-methylphenyl)cyclobutyl]propane-1,2-dione?
The canonical SMILES for 1-[1-(4-methylphenyl)cyclobutyl]propane-1,2-dione is CC(=O)C(=O)C1(c2ccc(C)cc2)CCC1.
What is the InChIKey of 1-[1-(4-methylphenyl)cyclobutyl]propane-1,2-dione?
The InChIKey is JHJZUKBKYQJWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-10-4-6-12(7-5-10)14(8-3-9-14)13(16)11(2)15/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 1-[1-(4-methylphenyl)cyclobutyl]propane-1,2-dione?
1-[1-(4-methylphenyl)cyclobutyl]propane-1,2-dione has a molecular weight of 216.28 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)cyclobutyl]propane-1,2-dione is sourced from PubChem (CID 122222517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).