4-formyloxycarbonylcyclohexane-1-carboxylic acid

C9H12O5 — CID 174576128

IUPAC4-formyloxycarbonylcyclohexane-1-carboxylic acid
SMILESO=COC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C9H12O5/c10-5-14-9(13)7-3-1-6(2-4-7)8(11)12/h5-7H,1-4H2,(H,11,12)
InChIKeyLEWGCIZZPJMOCS-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.58
Rot. Bonds3

About 4-formyloxycarbonylcyclohexane-1-carboxylic acid

4-formyloxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 174576128) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 4-formyloxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-formyloxycarbonylcyclohexane-1-carboxylic acid
PubChem CID174576128
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name4-formyloxycarbonylcyclohexane-1-carboxylic acid
SMILESO=COC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C9H12O5/c10-5-14-9(13)7-3-1-6(2-4-7)8(11)12/h5-7H,1-4H2,(H,11,12)
InChIKeyLEWGCIZZPJMOCS-UHFFFAOYSA-N
XLogP0.58
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexane-1,4-dicarboxylic acid;formic acid
CID 157153528
cyclohexane-1,4-dicarboxylic acid;hydrobromide
CID 70215185
cyclopropanecarboxylic acid;hydroiodide
CID 67700319
4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 66952596
ethenyl cyclopropanecarboxylate;hydrochloride
CID 70403102
formyl 1-methylazetidine-3-carboxylate
CID 174524829
4-cyclopentyloxycarbonylcyclohexane-1-carboxylic acid
CID 154411856
acetic acid;ethenyl cyclopropanecarboxylate
CID 66733921
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
cyclohexane-1,4-dicarboxylic acid;prop-1-ene
CID 70631081
4-cyclohexyloxycarbonylcyclohexane-1-carboxylic acid
CID 23444122
4-[(4-formyloxycyclohexyl)diazenyl]cyclohexane-1-carboxylic acid
CID 154588556

Frequently Asked Questions

What is the IUPAC name of 4-formyloxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-formyloxycarbonylcyclohexane-1-carboxylic acid (CID 174576128) is 4-formyloxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-formyloxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-formyloxycarbonylcyclohexane-1-carboxylic acid is O=COC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-formyloxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is LEWGCIZZPJMOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c10-5-14-9(13)7-3-1-6(2-4-7)8(11)12/h5-7H,1-4H2,(H,11,12).
What are the key properties of 4-formyloxycarbonylcyclohexane-1-carboxylic acid?
4-formyloxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyloxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 174576128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).