ethyl (2E)-2-(3-methylcyclohexylidene)propanoate

C12H20O2 — CID 102005567

IUPACethyl (2E)-2-(3-methylcyclohexylidene)propanoate
SMILESCCOC(=O)/C(C)=C1\CCCC(C)C1
InChIInChI=1S/C12H20O2/c1-4-14-12(13)10(3)11-7-5-6-9(2)8-11/h9H,4-8H2,1-3H3/b11-10+
InChIKeyCIQUMWBYLOVWAP-ZHACJKMWSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds2

About ethyl (2E)-2-(3-methylcyclohexylidene)propanoate

ethyl (2E)-2-(3-methylcyclohexylidene)propanoate (PubChem CID 102005567) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl (2E)-2-(3-methylcyclohexylidene)propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(3-methylcyclohexylidene)propanoate
PubChem CID102005567
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl (2E)-2-(3-methylcyclohexylidene)propanoate
SMILESCCOC(=O)/C(C)=C1\CCCC(C)C1
InChIInChI=1S/C12H20O2/c1-4-14-12(13)10(3)11-7-5-6-9(2)8-11/h9H,4-8H2,1-3H3/b11-10+
InChIKeyCIQUMWBYLOVWAP-ZHACJKMWSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-methylcyclohexylidene)propanoate
CID 11041686
(2E)-2-(3-methylcyclohexylidene)propanoic acid
CID 11019257
ethyl (3Z)-3-(1-ethoxy-1-oxopropan-2-ylidene)cyclopentane-1-carboxylate
CID 70850765
ethyl 2-(2-ethylcyclopentylidene)propanoate
CID 104865535
tert-butyl (3Z)-3-(1-ethoxy-1-oxopropan-2-ylidene)piperidine-1-carboxylate
CID 59342422
ethyl N-[(Z)-[(3R)-3-methylcyclohexylidene]amino]carbamate
CID 7115126
ethoxymethanethioic S-acid;methylcyclohexane
CID 142164305
ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate
CID 130556761
ethyl (2E)-2-(4,4-difluoro-3-pyridin-4-ylcyclohexylidene)propanoate
CID 163238121
ethyl 2-methyl-3-(2-methylcyclopentyl)prop-2-enoate
CID 175355413
ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate
CID 104539610
ethyl 2-(1-azabicyclo[3.2.1]octan-4-ylidene)propanoate
CID 105365529

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(3-methylcyclohexylidene)propanoate?
The IUPAC name of ethyl (2E)-2-(3-methylcyclohexylidene)propanoate (CID 102005567) is ethyl (2E)-2-(3-methylcyclohexylidene)propanoate.
What is the SMILES notation for ethyl (2E)-2-(3-methylcyclohexylidene)propanoate?
The canonical SMILES for ethyl (2E)-2-(3-methylcyclohexylidene)propanoate is CCOC(=O)/C(C)=C1\CCCC(C)C1.
What is the InChIKey of ethyl (2E)-2-(3-methylcyclohexylidene)propanoate?
The InChIKey is CIQUMWBYLOVWAP-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-14-12(13)10(3)11-7-5-6-9(2)8-11/h9H,4-8H2,1-3H3/b11-10+.
What are the key properties of ethyl (2E)-2-(3-methylcyclohexylidene)propanoate?
ethyl (2E)-2-(3-methylcyclohexylidene)propanoate has a molecular weight of 196.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(3-methylcyclohexylidene)propanoate is sourced from PubChem (CID 102005567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).