ethyl 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate

C14H24O3 — CID 90220571

IUPACethyl 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CC1CCC(C)(C)CC1
InChIInChI=1S/C14H24O3/c1-4-17-13(16)10-12(15)9-11-5-7-14(2,3)8-6-11/h11H,4-10H2,1-3H3
InChIKeyCRDUBMYNVZOHCC-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.12
Rot. Bonds5

About ethyl 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate

ethyl 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate (PubChem CID 90220571) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is ethyl 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate
PubChem CID90220571
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nameethyl 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CC1CCC(C)(C)CC1
InChIInChI=1S/C14H24O3/c1-4-17-13(16)10-12(15)9-11-5-7-14(2,3)8-6-11/h11H,4-10H2,1-3H3
InChIKeyCRDUBMYNVZOHCC-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.12
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 ethyl 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate (CID 90220571) is ethyl 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate is CCOC(=O)CC(=O)CC1CCC(C)(C)CC1.
What is the InChIKey of ethyl 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate?
The InChIKey is CRDUBMYNVZOHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-4-17-13(16)10-12(15)9-11-5-7-14(2,3)8-6-11/h11H,4-10H2,1-3H3.
What are the key properties of ethyl 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate?
ethyl 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate has a molecular weight of 240.34 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate is sourced from PubChem (CID 90220571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).