2-phenylmethoxyethyl 3-oxobutanoate

C13H16O4 — CID 14025141

IUPAC2-phenylmethoxyethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCOCc1ccccc1
InChIInChI=1S/C13H16O4/c1-11(14)9-13(15)17-8-7-16-10-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChIKeyUSXVZDHUZYAHJQ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.73
Rot. Bonds7

About 2-phenylmethoxyethyl 3-oxobutanoate

2-phenylmethoxyethyl 3-oxobutanoate (PubChem CID 14025141) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-phenylmethoxyethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-phenylmethoxyethyl 3-oxobutanoate
PubChem CID14025141
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-phenylmethoxyethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCOCc1ccccc1
InChIInChI=1S/C13H16O4/c1-11(14)9-13(15)17-8-7-16-10-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChIKeyUSXVZDHUZYAHJQ-UHFFFAOYSA-N
XLogP1.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-phenylmethoxyethyl 3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;phenylmethoxymethylbenzene
CID 175214238
aminomethyl 2-phenylmethoxyethyl carbonate
CID 134483943
benzyl 4,4,4-trideuterio-3-oxobutanoate
CID 172839141
4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
CID 71416841
benzyl 3-oxobutanoate;2-methylpentane
CID 174912081
benzyl benzoate;ethyl 3-oxobutanoate
CID 174984121
2-phenylmethoxyethyl sulfanylmethyl carbonate
CID 139402472
2-phenylmethoxyethyl N-(2-aminoethyl)carbamate
CID 129321267
[2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate
CID 70128159
acetic acid;butoxymethylbenzene
CID 139463153
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
2-phenylmethoxyethyl cyclopropanecarboxylate
CID 21489661

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethyl 3-oxobutanoate?
The IUPAC name of 2-phenylmethoxyethyl 3-oxobutanoate (CID 14025141) is 2-phenylmethoxyethyl 3-oxobutanoate.
What is the SMILES notation for 2-phenylmethoxyethyl 3-oxobutanoate?
The canonical SMILES for 2-phenylmethoxyethyl 3-oxobutanoate is CC(=O)CC(=O)OCCOCc1ccccc1.
What is the InChIKey of 2-phenylmethoxyethyl 3-oxobutanoate?
The InChIKey is USXVZDHUZYAHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-11(14)9-13(15)17-8-7-16-10-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3.
What are the key properties of 2-phenylmethoxyethyl 3-oxobutanoate?
2-phenylmethoxyethyl 3-oxobutanoate has a molecular weight of 236.27 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyethyl 3-oxobutanoate is sourced from PubChem (CID 14025141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).