4-benzoyl-2-ethylheptanedioic acid

C16H20O5 — CID 175038152

IUPAC4-benzoyl-2-ethylheptanedioic acid
SMILESCCC(CC(CCC(=O)O)C(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H20O5/c1-2-11(16(20)21)10-13(8-9-14(17)18)15(19)12-6-4-3-5-7-12/h3-7,11,13H,2,8-10H2,1H3,(H,17,18)(H,20,21)
InChIKeySHEQCJVCCGKUSP-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.85
Rot. Bonds9

About 4-benzoyl-2-ethylheptanedioic acid

4-benzoyl-2-ethylheptanedioic acid (PubChem CID 175038152) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-benzoyl-2-ethylheptanedioic acid.

Molecular Properties

Compound Name4-benzoyl-2-ethylheptanedioic acid
PubChem CID175038152
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name4-benzoyl-2-ethylheptanedioic acid
SMILESCCC(CC(CCC(=O)O)C(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H20O5/c1-2-11(16(20)21)10-13(8-9-14(17)18)15(19)12-6-4-3-5-7-12/h3-7,11,13H,2,8-10H2,1H3,(H,17,18)(H,20,21)
InChIKeySHEQCJVCCGKUSP-UHFFFAOYSA-N
XLogP2.85
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-amino-5-oxo-5-phenylpentanoic acid
CID 95949821
2-pentyl-1-phenylheptan-1-one
CID 67882345
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
benzoic acid;2-ethylhexanoic acid;propanoic acid
CID 166709274
4-cyano-5-oxo-5-phenylpentanoic acid
CID 67944046
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
5-hydroxy-6-oxo-6-phenylhexanoic acid
CID 151820030
(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid
CID 70074227
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid
CID 19357697
2-(3-hydroxypentyl)pentanedioic acid
CID 134211777
2-[benzoyl(methyl)amino]pentanedioic acid
CID 174836682

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-2-ethylheptanedioic acid?
The IUPAC name of 4-benzoyl-2-ethylheptanedioic acid (CID 175038152) is 4-benzoyl-2-ethylheptanedioic acid.
What is the SMILES notation for 4-benzoyl-2-ethylheptanedioic acid?
The canonical SMILES for 4-benzoyl-2-ethylheptanedioic acid is CCC(CC(CCC(=O)O)C(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 4-benzoyl-2-ethylheptanedioic acid?
The InChIKey is SHEQCJVCCGKUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-2-11(16(20)21)10-13(8-9-14(17)18)15(19)12-6-4-3-5-7-12/h3-7,11,13H,2,8-10H2,1H3,(H,17,18)(H,20,21).
What are the key properties of 4-benzoyl-2-ethylheptanedioic acid?
4-benzoyl-2-ethylheptanedioic acid has a molecular weight of 292.33 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-2-ethylheptanedioic acid is sourced from PubChem (CID 175038152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).