4-oxo-1-phenylcyclohexane-1,3-dicarboxylic acid

C14H14O5 — CID 69423547

IUPAC4-oxo-1-phenylcyclohexane-1,3-dicarboxylic acid
SMILESO=C(O)C1CC(C(=O)O)(c2ccccc2)CCC1=O
InChIInChI=1S/C14H14O5/c15-11-6-7-14(13(18)19,8-10(11)12(16)17)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)(H,18,19)
InChIKeyFCHIDYIEHMWFTG-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.46
Rot. Bonds3

About 4-oxo-1-phenylcyclohexane-1,3-dicarboxylic acid

4-oxo-1-phenylcyclohexane-1,3-dicarboxylic acid (PubChem CID 69423547) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-oxo-1-phenylcyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-oxo-1-phenylcyclohexane-1,3-dicarboxylic acid
PubChem CID69423547
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name4-oxo-1-phenylcyclohexane-1,3-dicarboxylic acid
SMILESO=C(O)C1CC(C(=O)O)(c2ccccc2)CCC1=O
InChIInChI=1S/C14H14O5/c15-11-6-7-14(13(18)19,8-10(11)12(16)17)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)(H,18,19)
InChIKeyFCHIDYIEHMWFTG-UHFFFAOYSA-N
XLogP1.46
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-1-phenylcyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 4-oxo-1-phenylcyclohexane-1,3-dicarboxylic acid (CID 69423547) is 4-oxo-1-phenylcyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 4-oxo-1-phenylcyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 4-oxo-1-phenylcyclohexane-1,3-dicarboxylic acid is O=C(O)C1CC(C(=O)O)(c2ccccc2)CCC1=O.
What is the InChIKey of 4-oxo-1-phenylcyclohexane-1,3-dicarboxylic acid?
The InChIKey is FCHIDYIEHMWFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c15-11-6-7-14(13(18)19,8-10(11)12(16)17)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)(H,18,19).
What are the key properties of 4-oxo-1-phenylcyclohexane-1,3-dicarboxylic acid?
4-oxo-1-phenylcyclohexane-1,3-dicarboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1-phenylcyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 69423547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).