ethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate

C12H20O2 — CID 10375439

IUPACethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCCC(CC)(C(=O)OCC)C1
InChIInChI=1S/C12H20O2/c1-4-12(11(13)14-5-2)8-6-7-10(3)9-12/h3-9H2,1-2H3
InChIKeyZRUBBWFFMSCASB-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds3

About ethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate

ethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate (PubChem CID 10375439) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate
PubChem CID10375439
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCCC(CC)(C(=O)OCC)C1
InChIInChI=1S/C12H20O2/c1-4-12(11(13)14-5-2)8-6-7-10(3)9-12/h3-9H2,1-2H3
InChIKeyZRUBBWFFMSCASB-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate (CID 10375439) is ethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate is C=C1CCCC(CC)(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate?
The InChIKey is ZRUBBWFFMSCASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-12(11(13)14-5-2)8-6-7-10(3)9-12/h3-9H2,1-2H3.
What are the key properties of ethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate?
ethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate has a molecular weight of 196.29 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 10375439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).