2-benzoylcyclotridecan-1-one

C20H28O2 — CID 101422484

IUPAC2-benzoylcyclotridecan-1-one
SMILESO=C1CCCCCCCCCCCC1C(=O)c1ccccc1
InChIInChI=1S/C20H28O2/c21-19-16-12-7-5-3-1-2-4-6-11-15-18(19)20(22)17-13-9-8-10-14-17/h8-10,13-14,18H,1-7,11-12,15-16H2
InChIKeyNWKFBFBPKJERPH-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.36
Rot. Bonds2

About 2-benzoylcyclotridecan-1-one

2-benzoylcyclotridecan-1-one (PubChem CID 101422484) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-benzoylcyclotridecan-1-one.

Molecular Properties

Compound Name2-benzoylcyclotridecan-1-one
PubChem CID101422484
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name2-benzoylcyclotridecan-1-one
SMILESO=C1CCCCCCCCCCCC1C(=O)c1ccccc1
InChIInChI=1S/C20H28O2/c21-19-16-12-7-5-3-1-2-4-6-11-15-18(19)20(22)17-13-9-8-10-14-17/h8-10,13-14,18H,1-7,11-12,15-16H2
InChIKeyNWKFBFBPKJERPH-UHFFFAOYSA-N
XLogP5.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-methylidenecycloheptyl)-phenylmethanone
CID 100964803
[(1S)-2-methylidenecycloheptyl]-phenylmethanone
CID 102046859
2-(pyridine-4-carbonyl)cyclohexan-1-one
CID 10560075
2-(4-tert-butylbenzoyl)cyclohexan-1-one
CID 67133289
2-(4-methoxybenzoyl)(113C)cyclohexan-1-one
CID 102598154
2-oxocyclodecane-1-carboxylic acid
CID 123244832
3-benzoylazepan-2-one
CID 569544
(2-oxocycloheptyl) benzoate
CID 12723134
2-benzoylcyclopentane-1,3-dione
CID 15625879
2-oxocyclohexane-1-carboxylic acid;zirconium
CID 175193773
7-benzoylazepan-2-one
CID 70255305
benzyl (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132

Frequently Asked Questions

What is the IUPAC name of 2-benzoylcyclotridecan-1-one?
The IUPAC name of 2-benzoylcyclotridecan-1-one (CID 101422484) is 2-benzoylcyclotridecan-1-one.
What is the SMILES notation for 2-benzoylcyclotridecan-1-one?
The canonical SMILES for 2-benzoylcyclotridecan-1-one is O=C1CCCCCCCCCCCC1C(=O)c1ccccc1.
What is the InChIKey of 2-benzoylcyclotridecan-1-one?
The InChIKey is NWKFBFBPKJERPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c21-19-16-12-7-5-3-1-2-4-6-11-15-18(19)20(22)17-13-9-8-10-14-17/h8-10,13-14,18H,1-7,11-12,15-16H2.
What are the key properties of 2-benzoylcyclotridecan-1-one?
2-benzoylcyclotridecan-1-one has a molecular weight of 300.44 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoylcyclotridecan-1-one is sourced from PubChem (CID 101422484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).