3-(2-methoxybenzoyl)oxan-4-one

C13H14O4 — CID 169498745

IUPAC3-(2-methoxybenzoyl)oxan-4-one
SMILESCOc1ccccc1C(=O)C1COCCC1=O
InChIInChI=1S/C13H14O4/c1-16-12-5-3-2-4-9(12)13(15)10-8-17-7-6-11(10)14/h2-5,10H,6-8H2,1H3
InChIKeyOVGULCFGAQVBKW-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.48
Rot. Bonds3

About 3-(2-methoxybenzoyl)oxan-4-one

3-(2-methoxybenzoyl)oxan-4-one (PubChem CID 169498745) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-(2-methoxybenzoyl)oxan-4-one.

Molecular Properties

Compound Name3-(2-methoxybenzoyl)oxan-4-one
PubChem CID169498745
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name3-(2-methoxybenzoyl)oxan-4-one
SMILESCOc1ccccc1C(=O)C1COCCC1=O
InChIInChI=1S/C13H14O4/c1-16-12-5-3-2-4-9(12)13(15)10-8-17-7-6-11(10)14/h2-5,10H,6-8H2,1H3
InChIKeyOVGULCFGAQVBKW-UHFFFAOYSA-N
XLogP1.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,6S)-2-(2-methoxybenzoyl)-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 100907678
(2-methoxyphenyl)-(2-methylcyclobutyl)methanone
CID 71020472
cyclooctyl-(2-methoxyphenyl)methanone
CID 80602820
(2,2-dimethylcyclopropyl)-(2-methoxyphenyl)methanone
CID 107003800
2-(2-methoxybenzoyl)cyclopentane-1-carboxylic acid
CID 53411585
2,3-dihydro-1-benzothiophen-3-yl-(2-methoxyphenyl)methanone
CID 105079897
6-bicyclo[3.1.0]hexanyl-(2-methoxyphenyl)methanone
CID 114962813
(2-methoxyphenyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171944243
methyl 4-(2-methoxybenzoyl)cyclohexane-1-carboxylate
CID 67302137
(2-methoxyphenyl)-piperidin-4-ylmethanone
CID 20613843
(2-methoxyphenyl)-(2-phenyl-1,3-oxazolidin-4-yl)methanone
CID 67120390
(2,5-dimethylmorpholin-4-yl)-(2-methoxyphenyl)methanone
CID 110727631

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxybenzoyl)oxan-4-one?
The IUPAC name of 3-(2-methoxybenzoyl)oxan-4-one (CID 169498745) is 3-(2-methoxybenzoyl)oxan-4-one.
What is the SMILES notation for 3-(2-methoxybenzoyl)oxan-4-one?
The canonical SMILES for 3-(2-methoxybenzoyl)oxan-4-one is COc1ccccc1C(=O)C1COCCC1=O.
What is the InChIKey of 3-(2-methoxybenzoyl)oxan-4-one?
The InChIKey is OVGULCFGAQVBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-16-12-5-3-2-4-9(12)13(15)10-8-17-7-6-11(10)14/h2-5,10H,6-8H2,1H3.
What are the key properties of 3-(2-methoxybenzoyl)oxan-4-one?
3-(2-methoxybenzoyl)oxan-4-one has a molecular weight of 234.25 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxybenzoyl)oxan-4-one is sourced from PubChem (CID 169498745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).