ethyl 4-(dideuteriomethylidene)cyclohexane-1-carboxylate

C10H16O2 — CID 89113866

IUPACethyl 4-(dideuteriomethylidene)cyclohexane-1-carboxylate
SMILES[2H]C([2H])=C1CCC(C(=O)OCC)CC1
InChIInChI=1S/C10H16O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h9H,2-7H2,1H3/i2D2
InChIKeyDLVGFWIRQAUWDC-CBTSVUPCSA-N
MW170.25 g/mol
LogP2.30
Rot. Bonds2

About ethyl 4-(dideuteriomethylidene)cyclohexane-1-carboxylate

ethyl 4-(dideuteriomethylidene)cyclohexane-1-carboxylate (PubChem CID 89113866) has the molecular formula C10H16O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is ethyl 4-(dideuteriomethylidene)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(dideuteriomethylidene)cyclohexane-1-carboxylate
PubChem CID89113866
Molecular FormulaC10H16O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameethyl 4-(dideuteriomethylidene)cyclohexane-1-carboxylate
SMILES[2H]C([2H])=C1CCC(C(=O)OCC)CC1
InChIInChI=1S/C10H16O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h9H,2-7H2,1H3/i2D2
InChIKeyDLVGFWIRQAUWDC-CBTSVUPCSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 4-(dideuteriomethylidene)cyclohexane-1-carboxylate 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 ethyl 4-(dideuteriomethylidene)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(dideuteriomethylidene)cyclohexane-1-carboxylate (CID 89113866) is ethyl 4-(dideuteriomethylidene)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(dideuteriomethylidene)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(dideuteriomethylidene)cyclohexane-1-carboxylate is [2H]C([2H])=C1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-(dideuteriomethylidene)cyclohexane-1-carboxylate?
The InChIKey is DLVGFWIRQAUWDC-CBTSVUPCSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h9H,2-7H2,1H3/i2D2.
What are the key properties of ethyl 4-(dideuteriomethylidene)cyclohexane-1-carboxylate?
ethyl 4-(dideuteriomethylidene)cyclohexane-1-carboxylate has a molecular weight of 170.25 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dideuteriomethylidene)cyclohexane-1-carboxylate is sourced from PubChem (CID 89113866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).