methyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate

C11H18O2 — CID 16752843

IUPACmethyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC(C)=CC1(C)C
InChIInChI=1S/C11H18O2/c1-8-5-6-9(10(12)13-4)11(2,3)7-8/h7,9H,5-6H2,1-4H3
InChIKeyJGRFIJUXTWQXMW-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds1

About methyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate

methyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate (PubChem CID 16752843) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate
PubChem CID16752843
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC(C)=CC1(C)C
InChIInChI=1S/C11H18O2/c1-8-5-6-9(10(12)13-4)11(2,3)7-8/h7,9H,5-6H2,1-4H3
InChIKeyJGRFIJUXTWQXMW-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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 methyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate (CID 16752843) is methyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate is COC(=O)C1CCC(C)=CC1(C)C.
What is the InChIKey of methyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is JGRFIJUXTWQXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8-5-6-9(10(12)13-4)11(2,3)7-8/h7,9H,5-6H2,1-4H3.
What are the key properties of methyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate?
methyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 16752843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).