ethyl 2-(4,4-dimethylcyclohexylidene)propanoate

C13H22O2 — CID 104503489

IUPACethyl 2-(4,4-dimethylcyclohexylidene)propanoate
SMILESCCOC(=O)C(C)=C1CCC(C)(C)CC1
InChIInChI=1S/C13H22O2/c1-5-15-12(14)10(2)11-6-8-13(3,4)9-7-11/h5-9H2,1-4H3
InChIKeyYPQFMDVLDKRCHZ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.47
Rot. Bonds2

About ethyl 2-(4,4-dimethylcyclohexylidene)propanoate

ethyl 2-(4,4-dimethylcyclohexylidene)propanoate (PubChem CID 104503489) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is ethyl 2-(4,4-dimethylcyclohexylidene)propanoate.

Molecular Properties

Compound Nameethyl 2-(4,4-dimethylcyclohexylidene)propanoate
PubChem CID104503489
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameethyl 2-(4,4-dimethylcyclohexylidene)propanoate
SMILESCCOC(=O)C(C)=C1CCC(C)(C)CC1
InChIInChI=1S/C13H22O2/c1-5-15-12(14)10(2)11-6-8-13(3,4)9-7-11/h5-9H2,1-4H3
InChIKeyYPQFMDVLDKRCHZ-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2-(4,4-dimethylcyclohexylidene)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

Acetic acid, (3,3-dimethylcyclohexylidene)-, ethyl ester, (2E)-
CID 6428758
Acetic acid, 2-(3,3-dimethylcyclohexylidene)-, methyl ester, (2E)-
CID 6504883
Ethyl 3-cyclohexyl-2-methylprop-2-enoate
CID 11264057
Ethyl 2-cyclohexylidenepropanoate
CID 12532726
Acetic acid, (3,3-dimethylcyclohexylidene)-, ethyl ester, (2Z)-
CID 6428759
Methyl 2-(3,3-dimethylcyclohexylidene)acetate
CID 121675
Acetic acid, (3,3-dimethylcyclohexylidene)-, methyl ester, (2Z)-
CID 6438293
Ethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate
CID 102572558
Ethyl 2-(4-tert-butylcyclohexylidene)acetate
CID 10857107
Ethyl 2-(4-methylcyclohexylidene)acetate
CID 11116686
3,5-Dimethyl-1-(carbethoxymethylene)cyclohexane
CID 14616825
ethyl (2Z)-2-(3,3-dimethylcyclohexylidene)propanoate
CID 68576019

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-dimethylcyclohexylidene)propanoate?
The IUPAC name of ethyl 2-(4,4-dimethylcyclohexylidene)propanoate (CID 104503489) is ethyl 2-(4,4-dimethylcyclohexylidene)propanoate.
What is the SMILES notation for ethyl 2-(4,4-dimethylcyclohexylidene)propanoate?
The canonical SMILES for ethyl 2-(4,4-dimethylcyclohexylidene)propanoate is CCOC(=O)C(C)=C1CCC(C)(C)CC1.
What is the InChIKey of ethyl 2-(4,4-dimethylcyclohexylidene)propanoate?
The InChIKey is YPQFMDVLDKRCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-15-12(14)10(2)11-6-8-13(3,4)9-7-11/h5-9H2,1-4H3.
What are the key properties of ethyl 2-(4,4-dimethylcyclohexylidene)propanoate?
ethyl 2-(4,4-dimethylcyclohexylidene)propanoate has a molecular weight of 210.32 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-dimethylcyclohexylidene)propanoate is sourced from PubChem (CID 104503489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).