methyl 5-methylcyclohex-3-ene-1-carboxylate

C9H14O2 — CID 13225039

IUPACmethyl 5-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=CC(C)C1
InChIInChI=1S/C9H14O2/c1-7-4-3-5-8(6-7)9(10)11-2/h3-4,7-8H,5-6H2,1-2H3
InChIKeyVZAIBLBJANAOTQ-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.76
Rot. Bonds1

About methyl 5-methylcyclohex-3-ene-1-carboxylate

methyl 5-methylcyclohex-3-ene-1-carboxylate (PubChem CID 13225039) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is methyl 5-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylcyclohex-3-ene-1-carboxylate
PubChem CID13225039
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namemethyl 5-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=CC(C)C1
InChIInChI=1S/C9H14O2/c1-7-4-3-5-8(6-7)9(10)11-2/h3-4,7-8H,5-6H2,1-2H3
InChIKeyVZAIBLBJANAOTQ-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.76
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 5-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 5-methylcyclohex-3-ene-1-carboxylate (CID 13225039) is methyl 5-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 5-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 5-methylcyclohex-3-ene-1-carboxylate is COC(=O)C1CC=CC(C)C1.
What is the InChIKey of methyl 5-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is VZAIBLBJANAOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-7-4-3-5-8(6-7)9(10)11-2/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of methyl 5-methylcyclohex-3-ene-1-carboxylate?
methyl 5-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 154.21 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 13225039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).