2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate

C20H22O3 — CID 18370832

IUPAC2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate
SMILESCC(=O)C(CCc1ccccc1)C(=O)OCCc1ccccc1
InChIInChI=1S/C20H22O3/c1-16(21)19(13-12-17-8-4-2-5-9-17)20(22)23-15-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3
InChIKeyZLQQIWPOTDCNKH-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.61
Rot. Bonds8

About 2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate

2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate (PubChem CID 18370832) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate.

Molecular Properties

Compound Name2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate
PubChem CID18370832
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate
SMILESCC(=O)C(CCc1ccccc1)C(=O)OCCc1ccccc1
InChIInChI=1S/C20H22O3/c1-16(21)19(13-12-17-8-4-2-5-9-17)20(22)23-15-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3
InChIKeyZLQQIWPOTDCNKH-UHFFFAOYSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.61
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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Related Compounds

pentyl 3-oxo-2-(2-phenylethyl)butanoate
CID 18370478
ethyl 2-acetyl-5-phenylpentanoate
CID 14921745
2-phenylethyl acetate
CID 7654
acetic acid;2-phenylethyl acetate
CID 174791962
bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
2-phenylethyl 4-methylpentanoate
CID 69256004
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436
2-(2-phenylethyl)propanediamide
CID 66660020
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846
2-phenylethyl 2,3,3-trimethylbutanoate
CID 118040086
4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid
CID 154324470
ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
CID 139793390

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate?
The IUPAC name of 2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate (CID 18370832) is 2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate.
What is the SMILES notation for 2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate?
The canonical SMILES for 2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate is CC(=O)C(CCc1ccccc1)C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate?
The InChIKey is ZLQQIWPOTDCNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-16(21)19(13-12-17-8-4-2-5-9-17)20(22)23-15-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3.
What are the key properties of 2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate?
2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate has a molecular weight of 310.39 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate is sourced from PubChem (CID 18370832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).