methyl cyclohex-2-ene-1-carboxylate

C8H12O2 — CID 11007985

IUPACmethyl cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C=CCCC1
InChIInChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3
InChIKeyLKVHTVRTQUBZDN-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.52
Rot. Bonds1

About methyl cyclohex-2-ene-1-carboxylate

methyl cyclohex-2-ene-1-carboxylate (PubChem CID 11007985) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is methyl cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl cyclohex-2-ene-1-carboxylate
PubChem CID11007985
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Namemethyl cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C=CCCC1
InChIInChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3
InChIKeyLKVHTVRTQUBZDN-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.52
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 cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl cyclohex-2-ene-1-carboxylate (CID 11007985) is methyl cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl cyclohex-2-ene-1-carboxylate is COC(=O)C1C=CCCC1.
What is the InChIKey of methyl cyclohex-2-ene-1-carboxylate?
The InChIKey is LKVHTVRTQUBZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3.
What are the key properties of methyl cyclohex-2-ene-1-carboxylate?
methyl cyclohex-2-ene-1-carboxylate has a molecular weight of 140.18 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 11007985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).