ethenyl 1-methylcyclohex-3-ene-1-carboxylate

C10H14O2 — CID 102248090

IUPACethenyl 1-methylcyclohex-3-ene-1-carboxylate
SMILESC=COC(=O)C1(C)CC=CCC1
InChIInChI=1S/C10H14O2/c1-3-12-9(11)10(2)7-5-4-6-8-10/h3-5H,1,6-8H2,2H3
InChIKeyAWPXAJFQNNKYKX-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.42
Rot. Bonds2

About ethenyl 1-methylcyclohex-3-ene-1-carboxylate

ethenyl 1-methylcyclohex-3-ene-1-carboxylate (PubChem CID 102248090) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is ethenyl 1-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethenyl 1-methylcyclohex-3-ene-1-carboxylate
PubChem CID102248090
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Nameethenyl 1-methylcyclohex-3-ene-1-carboxylate
SMILESC=COC(=O)C1(C)CC=CCC1
InChIInChI=1S/C10H14O2/c1-3-12-9(11)10(2)7-5-4-6-8-10/h3-5H,1,6-8H2,2H3
InChIKeyAWPXAJFQNNKYKX-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 1-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethenyl 1-methylcyclohex-3-ene-1-carboxylate (CID 102248090) is ethenyl 1-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethenyl 1-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethenyl 1-methylcyclohex-3-ene-1-carboxylate is C=COC(=O)C1(C)CC=CCC1.
What is the InChIKey of ethenyl 1-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is AWPXAJFQNNKYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-12-9(11)10(2)7-5-4-6-8-10/h3-5H,1,6-8H2,2H3.
What are the key properties of ethenyl 1-methylcyclohex-3-ene-1-carboxylate?
ethenyl 1-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 166.22 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 1-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 102248090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).