ethoxycarbonyl cyclohexanecarboxylate

C10H16O4 — CID 12545769

IUPACethoxycarbonyl cyclohexanecarboxylate
SMILESCCOC(=O)OC(=O)C1CCCCC1
InChIInChI=1S/C10H16O4/c1-2-13-10(12)14-9(11)8-6-4-3-5-7-8/h8H,2-7H2,1H3
InChIKeyVIDQBGRWMVWVQJ-UHFFFAOYSA-N
MW200.23 g/mol
LogP2.27
Rot. Bonds2

About ethoxycarbonyl cyclohexanecarboxylate

ethoxycarbonyl cyclohexanecarboxylate (PubChem CID 12545769) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethoxycarbonyl cyclohexanecarboxylate.

Molecular Properties

Compound Nameethoxycarbonyl cyclohexanecarboxylate
PubChem CID12545769
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethoxycarbonyl cyclohexanecarboxylate
SMILESCCOC(=O)OC(=O)C1CCCCC1
InChIInChI=1S/C10H16O4/c1-2-13-10(12)14-9(11)8-6-4-3-5-7-8/h8H,2-7H2,1H3
InChIKeyVIDQBGRWMVWVQJ-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethoxycarbonyl cyclohexanecarboxylate 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 ethoxycarbonyl cyclohexanecarboxylate?
The IUPAC name of ethoxycarbonyl cyclohexanecarboxylate (CID 12545769) is ethoxycarbonyl cyclohexanecarboxylate.
What is the SMILES notation for ethoxycarbonyl cyclohexanecarboxylate?
The canonical SMILES for ethoxycarbonyl cyclohexanecarboxylate is CCOC(=O)OC(=O)C1CCCCC1.
What is the InChIKey of ethoxycarbonyl cyclohexanecarboxylate?
The InChIKey is VIDQBGRWMVWVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-2-13-10(12)14-9(11)8-6-4-3-5-7-8/h8H,2-7H2,1H3.
What are the key properties of ethoxycarbonyl cyclohexanecarboxylate?
ethoxycarbonyl cyclohexanecarboxylate has a molecular weight of 200.23 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl cyclohexanecarboxylate is sourced from PubChem (CID 12545769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).