ethyl 4,6-dimethylcyclohex-3-ene-1-carboxylate

C11H18O2 — CID 129088611

IUPACethyl 4,6-dimethylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(C)CC1C
InChIInChI=1S/C11H18O2/c1-4-13-11(12)10-6-5-8(2)7-9(10)3/h5,9-10H,4,6-7H2,1-3H3
InChIKeyXLHLIWLENVHSMS-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds2

About ethyl 4,6-dimethylcyclohex-3-ene-1-carboxylate

ethyl 4,6-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 129088611) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is ethyl 4,6-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID129088611
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nameethyl 4,6-dimethylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(C)CC1C
InChIInChI=1S/C11H18O2/c1-4-13-11(12)10-6-5-8(2)7-9(10)3/h5,9-10H,4,6-7H2,1-3H3
InChIKeyXLHLIWLENVHSMS-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.54
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 4,6-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4,6-dimethylcyclohex-3-ene-1-carboxylate (CID 129088611) is ethyl 4,6-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4,6-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4,6-dimethylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(C)CC1C.
What is the InChIKey of ethyl 4,6-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is XLHLIWLENVHSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-13-11(12)10-6-5-8(2)7-9(10)3/h5,9-10H,4,6-7H2,1-3H3.
What are the key properties of ethyl 4,6-dimethylcyclohex-3-ene-1-carboxylate?
ethyl 4,6-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 129088611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).