2-ethyl-3-(1-phenylpropyl)butanedioic acid

C15H20O4 — CID 20603732

IUPAC2-ethyl-3-(1-phenylpropyl)butanedioic acid
SMILESCCC(C(=O)O)C(C(=O)O)C(CC)c1ccccc1
InChIInChI=1S/C15H20O4/c1-3-11(10-8-6-5-7-9-10)13(15(18)19)12(4-2)14(16)17/h5-9,11-13H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyMVICOFTZCYIXBZ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.99
Rot. Bonds7

About 2-ethyl-3-(1-phenylpropyl)butanedioic acid

2-ethyl-3-(1-phenylpropyl)butanedioic acid (PubChem CID 20603732) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-ethyl-3-(1-phenylpropyl)butanedioic acid.

Molecular Properties

Compound Name2-ethyl-3-(1-phenylpropyl)butanedioic acid
PubChem CID20603732
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-ethyl-3-(1-phenylpropyl)butanedioic acid
SMILESCCC(C(=O)O)C(C(=O)O)C(CC)c1ccccc1
InChIInChI=1S/C15H20O4/c1-3-11(10-8-6-5-7-9-10)13(15(18)19)12(4-2)14(16)17/h5-9,11-13H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyMVICOFTZCYIXBZ-UHFFFAOYSA-N
XLogP2.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-4-hydroxy-3-phenylbutanoic acid
CID 57232329
2-ethyl-4-phenyl-3-propylhexanoic acid
CID 70503119
2-ethyl-3-phenylpentanamide
CID 59893710
2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid
CID 58764588
3,4-diphenylhexanoic acid
CID 153127747
[(2S)-1,1-diphenylbutan-2-yl]benzene
CID 101326862
dibutyl 2-methyl-3-(1-phenylpropyl)butanedioate
CID 18344467
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-methyl-4-phenyl-2-(1-phenylpropyl)pentanoic acid
CID 170210482
2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid
CID 54265099
(2S)-3-phenylpentan-2-ol
CID 45048673
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-3-phenylpentanoic acid
CID 70063150
ethyl 2-hydroxy-3-phenylpentanoate
CID 66289618

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(1-phenylpropyl)butanedioic acid?
The IUPAC name of 2-ethyl-3-(1-phenylpropyl)butanedioic acid (CID 20603732) is 2-ethyl-3-(1-phenylpropyl)butanedioic acid.
What is the SMILES notation for 2-ethyl-3-(1-phenylpropyl)butanedioic acid?
The canonical SMILES for 2-ethyl-3-(1-phenylpropyl)butanedioic acid is CCC(C(=O)O)C(C(=O)O)C(CC)c1ccccc1.
What is the InChIKey of 2-ethyl-3-(1-phenylpropyl)butanedioic acid?
The InChIKey is MVICOFTZCYIXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-11(10-8-6-5-7-9-10)13(15(18)19)12(4-2)14(16)17/h5-9,11-13H,3-4H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-ethyl-3-(1-phenylpropyl)butanedioic acid?
2-ethyl-3-(1-phenylpropyl)butanedioic acid has a molecular weight of 264.32 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(1-phenylpropyl)butanedioic acid is sourced from PubChem (CID 20603732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).