2-(2-ethoxycarbonylpentanoyl)benzoic acid

C15H18O5 — CID 166524347

IUPAC2-(2-ethoxycarbonylpentanoyl)benzoic acid
SMILESCCCC(C(=O)OCC)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H18O5/c1-3-7-12(15(19)20-4-2)13(16)10-8-5-6-9-11(10)14(17)18/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyCHDSJOVOBCKHSE-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.55
Rot. Bonds7

About 2-(2-ethoxycarbonylpentanoyl)benzoic acid

2-(2-ethoxycarbonylpentanoyl)benzoic acid (PubChem CID 166524347) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-(2-ethoxycarbonylpentanoyl)benzoic acid.

Molecular Properties

Compound Name2-(2-ethoxycarbonylpentanoyl)benzoic acid
PubChem CID166524347
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name2-(2-ethoxycarbonylpentanoyl)benzoic acid
SMILESCCCC(C(=O)OCC)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H18O5/c1-3-7-12(15(19)20-4-2)13(16)10-8-5-6-9-11(10)14(17)18/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyCHDSJOVOBCKHSE-UHFFFAOYSA-N
XLogP2.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-ethoxybenzoyl)pentanoate
CID 83043540
ethyl butanoate;phthalic acid
CID 175043682
ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate
CID 114887658
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethyl benzoate;phthalic acid
CID 159584831
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 2-(naphthalene-1-carbonyl)hept-6-ynoate
CID 101385144
ethyl 2-(2-chlorobenzoyl)-5-oxododecanoate
CID 18981976
ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
CID 40557497
diethyl 2-propylpropanedioate;2-methylsulfanylphenol
CID 174285868

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxycarbonylpentanoyl)benzoic acid?
The IUPAC name of 2-(2-ethoxycarbonylpentanoyl)benzoic acid (CID 166524347) is 2-(2-ethoxycarbonylpentanoyl)benzoic acid.
What is the SMILES notation for 2-(2-ethoxycarbonylpentanoyl)benzoic acid?
The canonical SMILES for 2-(2-ethoxycarbonylpentanoyl)benzoic acid is CCCC(C(=O)OCC)C(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-ethoxycarbonylpentanoyl)benzoic acid?
The InChIKey is CHDSJOVOBCKHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-7-12(15(19)20-4-2)13(16)10-8-5-6-9-11(10)14(17)18/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 2-(2-ethoxycarbonylpentanoyl)benzoic acid?
2-(2-ethoxycarbonylpentanoyl)benzoic acid has a molecular weight of 278.30 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxycarbonylpentanoyl)benzoic acid is sourced from PubChem (CID 166524347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).