2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid

C15H20O4 — CID 174946151

IUPAC2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid
SMILESCCOC(=O)C(CC(C)Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20O4/c1-3-19-15(18)13(14(16)17)10-11(2)9-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,16,17)
InChIKeyCTLVYWUXTWKVNN-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.52
Rot. Bonds7

About 2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid

2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid (PubChem CID 174946151) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid
PubChem CID174946151
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid
SMILESCCOC(=O)C(CC(C)Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20O4/c1-3-19-15(18)13(14(16)17)10-11(2)9-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,16,17)
InChIKeyCTLVYWUXTWKVNN-UHFFFAOYSA-N
XLogP2.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid 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

diethyl 2-(2-methyl-3-phenylpropyl)propanedioate
CID 174407288
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 22022904
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate
CID 3804703
ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
CID 11459321
3-benzyl-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 69330508
ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene
CID 158350674
2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid
CID 22080608

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid (CID 174946151) is 2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid is CCOC(=O)C(CC(C)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid?
The InChIKey is CTLVYWUXTWKVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-19-15(18)13(14(16)17)10-11(2)9-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,16,17).
What are the key properties of 2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid?
2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 174946151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).