ethyl 2-(3,5-dimethylcyclohexylidene)acetate

C12H20O2 — CID 14616825

IUPACethyl 2-(3,5-dimethylcyclohexylidene)acetate
SMILESCCOC(=O)C=C1CC(C)CC(C)C1
InChIInChI=1S/C12H20O2/c1-4-14-12(13)8-11-6-9(2)5-10(3)7-11/h8-10H,4-7H2,1-3H3
InChIKeyLOIOUEKABHAYLF-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds2

About ethyl 2-(3,5-dimethylcyclohexylidene)acetate

ethyl 2-(3,5-dimethylcyclohexylidene)acetate (PubChem CID 14616825) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethylcyclohexylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethylcyclohexylidene)acetate
PubChem CID14616825
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl 2-(3,5-dimethylcyclohexylidene)acetate
SMILESCCOC(=O)C=C1CC(C)CC(C)C1
InChIInChI=1S/C12H20O2/c1-4-14-12(13)8-11-6-9(2)5-10(3)7-11/h8-10H,4-7H2,1-3H3
InChIKeyLOIOUEKABHAYLF-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-(3,5-dimethylcyclohexylidene)acetate 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 2-(3,5-dimethylcyclohexylidene)acetate?
The IUPAC name of ethyl 2-(3,5-dimethylcyclohexylidene)acetate (CID 14616825) is ethyl 2-(3,5-dimethylcyclohexylidene)acetate.
What is the SMILES notation for ethyl 2-(3,5-dimethylcyclohexylidene)acetate?
The canonical SMILES for ethyl 2-(3,5-dimethylcyclohexylidene)acetate is CCOC(=O)C=C1CC(C)CC(C)C1.
What is the InChIKey of ethyl 2-(3,5-dimethylcyclohexylidene)acetate?
The InChIKey is LOIOUEKABHAYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-14-12(13)8-11-6-9(2)5-10(3)7-11/h8-10H,4-7H2,1-3H3.
What are the key properties of ethyl 2-(3,5-dimethylcyclohexylidene)acetate?
ethyl 2-(3,5-dimethylcyclohexylidene)acetate has a molecular weight of 196.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dimethylcyclohexylidene)acetate is sourced from PubChem (CID 14616825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).