1-O-ethyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate

C14H24O4 — CID 91700881

IUPAC1-O-ethyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate
SMILESCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C14H24O4/c1-5-17-12(15)14(3,4)13(16)18-11-8-6-10(2)7-9-11/h10-11H,5-9H2,1-4H3
InChIKeyHRVOFSXIGCWMSS-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.70
Rot. Bonds4

About 1-O-ethyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate

1-O-ethyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate (PubChem CID 91700881) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate
PubChem CID91700881
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name1-O-ethyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate
SMILESCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C14H24O4/c1-5-17-12(15)14(3,4)13(16)18-11-8-6-10(2)7-9-11/h10-11H,5-9H2,1-4H3
InChIKeyHRVOFSXIGCWMSS-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate (CID 91700881) is 1-O-ethyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate is CCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1.
What is the InChIKey of 1-O-ethyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate?
The InChIKey is HRVOFSXIGCWMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-17-12(15)14(3,4)13(16)18-11-8-6-10(2)7-9-11/h10-11H,5-9H2,1-4H3.
What are the key properties of 1-O-ethyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate?
1-O-ethyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91700881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).