2-[3-(4-methylphenyl)-3-oxopropyl]cyclohexan-1-one

C16H20O2 — CID 3967325

IUPAC2-[3-(4-methylphenyl)-3-oxopropyl]cyclohexan-1-one
SMILESCc1ccc(C(=O)CCC2CCCCC2=O)cc1
InChIInChI=1S/C16H20O2/c1-12-6-8-14(9-7-12)16(18)11-10-13-4-2-3-5-15(13)17/h6-9,13H,2-5,10-11H2,1H3
InChIKeyRLQZSFFTNHRXPJ-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.72
Rot. Bonds4

About 2-[3-(4-methylphenyl)-3-oxopropyl]cyclohexan-1-one

2-[3-(4-methylphenyl)-3-oxopropyl]cyclohexan-1-one (PubChem CID 3967325) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-3-oxopropyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-3-oxopropyl]cyclohexan-1-one
PubChem CID3967325
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name2-[3-(4-methylphenyl)-3-oxopropyl]cyclohexan-1-one
SMILESCc1ccc(C(=O)CCC2CCCCC2=O)cc1
InChIInChI=1S/C16H20O2/c1-12-6-8-14(9-7-12)16(18)11-10-13-4-2-3-5-15(13)17/h6-9,13H,2-5,10-11H2,1H3
InChIKeyRLQZSFFTNHRXPJ-UHFFFAOYSA-N
XLogP3.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzophenone
CID 3102
Acetophenone
CID 7410
Phylloquinone
CID 5284607
Vitamin K
CID 5280483
Menatetrenone
CID 5282367
1-Phenyl-1-propanone
CID 7148
Chalcone
CID 637760
Dibenzoylmethane
CID 8433
Tonalide
CID 89440
1-Phenyl-1,2-propanedione
CID 11363
2-Methyl-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)naphthalene-1,4-dione
CID 4056
Menaquinone 7
CID 5287554

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-3-oxopropyl]cyclohexan-1-one?
The IUPAC name of 2-[3-(4-methylphenyl)-3-oxopropyl]cyclohexan-1-one (CID 3967325) is 2-[3-(4-methylphenyl)-3-oxopropyl]cyclohexan-1-one.
What is the SMILES notation for 2-[3-(4-methylphenyl)-3-oxopropyl]cyclohexan-1-one?
The canonical SMILES for 2-[3-(4-methylphenyl)-3-oxopropyl]cyclohexan-1-one is Cc1ccc(C(=O)CCC2CCCCC2=O)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-3-oxopropyl]cyclohexan-1-one?
The InChIKey is RLQZSFFTNHRXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-12-6-8-14(9-7-12)16(18)11-10-13-4-2-3-5-15(13)17/h6-9,13H,2-5,10-11H2,1H3.
What are the key properties of 2-[3-(4-methylphenyl)-3-oxopropyl]cyclohexan-1-one?
2-[3-(4-methylphenyl)-3-oxopropyl]cyclohexan-1-one has a molecular weight of 244.33 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-3-oxopropyl]cyclohexan-1-one is sourced from PubChem (CID 3967325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).