2-(4-methoxybenzoyl)(113C)cyclohexan-1-one

C14H16O3 — CID 102598154

IUPAC2-(4-methoxybenzoyl)(113C)cyclohexan-1-one
SMILESCOc1ccc(C(=O)C2CCCC[13C]2=O)cc1
InChIInChI=1S/C14H16O3/c1-17-11-8-6-10(7-9-11)14(16)12-4-2-3-5-13(12)15/h6-9,12H,2-5H2,1H3/i13+1
InChIKeySYMNQDJTFGCPSF-KCKQSJSWSA-N
MW233.27 g/mol
LogP2.64
Rot. Bonds3

About 2-(4-methoxybenzoyl)(113C)cyclohexan-1-one

2-(4-methoxybenzoyl)(113C)cyclohexan-1-one (PubChem CID 102598154) has the molecular formula C14H16O3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(4-methoxybenzoyl)(113C)cyclohexan-1-one.

Molecular Properties

Compound Name2-(4-methoxybenzoyl)(113C)cyclohexan-1-one
PubChem CID102598154
Molecular FormulaC14H16O3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-(4-methoxybenzoyl)(113C)cyclohexan-1-one
SMILESCOc1ccc(C(=O)C2CCCC[13C]2=O)cc1
InChIInChI=1S/C14H16O3/c1-17-11-8-6-10(7-9-11)14(16)12-4-2-3-5-13(12)15/h6-9,12H,2-5H2,1H3/i13+1
InChIKeySYMNQDJTFGCPSF-KCKQSJSWSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybenzoyl)(113C)cyclohexan-1-one?
The IUPAC name of 2-(4-methoxybenzoyl)(113C)cyclohexan-1-one (CID 102598154) is 2-(4-methoxybenzoyl)(113C)cyclohexan-1-one.
What is the SMILES notation for 2-(4-methoxybenzoyl)(113C)cyclohexan-1-one?
The canonical SMILES for 2-(4-methoxybenzoyl)(113C)cyclohexan-1-one is COc1ccc(C(=O)C2CCCC[13C]2=O)cc1.
What is the InChIKey of 2-(4-methoxybenzoyl)(113C)cyclohexan-1-one?
The InChIKey is SYMNQDJTFGCPSF-KCKQSJSWSA-N. The full InChI is InChI=1S/C14H16O3/c1-17-11-8-6-10(7-9-11)14(16)12-4-2-3-5-13(12)15/h6-9,12H,2-5H2,1H3/i13+1.
What are the key properties of 2-(4-methoxybenzoyl)(113C)cyclohexan-1-one?
2-(4-methoxybenzoyl)(113C)cyclohexan-1-one has a molecular weight of 233.27 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybenzoyl)(113C)cyclohexan-1-one is sourced from PubChem (CID 102598154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).