cyclohexyl 3-oxobutanoate

C10H16O3 — CID 23376

IUPACcyclohexyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC1CCCCC1
InChIInChI=1S/C10H16O3/c1-8(11)7-10(12)13-9-5-3-2-4-6-9/h9H,2-7H2,1H3
InChIKeyGJOSRMAVDXJBCZ-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.84
Rot. Bonds3

About cyclohexyl 3-oxobutanoate

cyclohexyl 3-oxobutanoate (PubChem CID 23376) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is cyclohexyl 3-oxobutanoate.

Molecular Properties

Compound Namecyclohexyl 3-oxobutanoate
PubChem CID23376
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namecyclohexyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC1CCCCC1
InChIInChI=1S/C10H16O3/c1-8(11)7-10(12)13-9-5-3-2-4-6-9/h9H,2-7H2,1H3
InChIKeyGJOSRMAVDXJBCZ-UHFFFAOYSA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.84
H-Bond Donors ≤ 50
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 cyclohexyl 3-oxobutanoate?
The IUPAC name of cyclohexyl 3-oxobutanoate (CID 23376) is cyclohexyl 3-oxobutanoate.
What is the SMILES notation for cyclohexyl 3-oxobutanoate?
The canonical SMILES for cyclohexyl 3-oxobutanoate is CC(=O)CC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 3-oxobutanoate?
The InChIKey is GJOSRMAVDXJBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-8(11)7-10(12)13-9-5-3-2-4-6-9/h9H,2-7H2,1H3.
What are the key properties of cyclohexyl 3-oxobutanoate?
cyclohexyl 3-oxobutanoate has a molecular weight of 184.23 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-oxobutanoate is sourced from PubChem (CID 23376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).