6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid

C15H18O5 — CID 131863189

IUPAC6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid
SMILESCCOC(=O)c1ccc(C(=O)CCCCC(=O)O)cc1
InChIInChI=1S/C15H18O5/c1-2-20-15(19)12-9-7-11(8-10-12)13(16)5-3-4-6-14(17)18/h7-10H,2-6H2,1H3,(H,17,18)
InChIKeyTZDMKRVFQLPODM-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.69
Rot. Bonds8

About 6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid

6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid (PubChem CID 131863189) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid
PubChem CID131863189
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid
SMILESCCOC(=O)c1ccc(C(=O)CCCCC(=O)O)cc1
InChIInChI=1S/C15H18O5/c1-2-20-15(19)12-9-7-11(8-10-12)13(16)5-3-4-6-14(17)18/h7-10H,2-6H2,1H3,(H,17,18)
InChIKeyTZDMKRVFQLPODM-UHFFFAOYSA-N
XLogP2.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid
CID 23503105
2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid
CID 19755648
ethyl 4-(4,4-difluoropentanoyl)benzoate
CID 175280230
4-(4-methylbenzoyl)oxybutanoic acid
CID 123794661
ethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate
CID 166923752
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
CID 158970570
CID 158970570
ethyl 4-aminobenzoate
CID 2337
ethyl 4-methylbenzoate;hydrochloride
CID 172804692

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid?
The IUPAC name of 6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid (CID 131863189) is 6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid.
What is the SMILES notation for 6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid?
The canonical SMILES for 6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid is CCOC(=O)c1ccc(C(=O)CCCCC(=O)O)cc1.
What is the InChIKey of 6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid?
The InChIKey is TZDMKRVFQLPODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-2-20-15(19)12-9-7-11(8-10-12)13(16)5-3-4-6-14(17)18/h7-10H,2-6H2,1H3,(H,17,18).
What are the key properties of 6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid?
6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid has a molecular weight of 278.30 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid is sourced from PubChem (CID 131863189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).