cyclohex-2-ene-1-carboxylate

C7H9O2- — CID 21218503

IUPACcyclohex-2-ene-1-carboxylate
SMILESO=C([O-])C1C=CCCC1
InChIInChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h2,4,6H,1,3,5H2,(H,8,9)/p-1
InChIKeyYVWBQGFBSVLPIK-UHFFFAOYSA-M
MW125.15 g/mol
LogP0.09
Rot. Bonds1

About cyclohex-2-ene-1-carboxylate

cyclohex-2-ene-1-carboxylate (PubChem CID 21218503) has the molecular formula C7H9O2- and a molecular weight of 125.15 g/mol. Its IUPAC name is cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namecyclohex-2-ene-1-carboxylate
PubChem CID21218503
Molecular FormulaC7H9O2-
Molecular Weight125.15 g/mol
Exact Mass125.06
IUPAC Namecyclohex-2-ene-1-carboxylate
SMILESO=C([O-])C1C=CCCC1
InChIInChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h2,4,6H,1,3,5H2,(H,8,9)/p-1
InChIKeyYVWBQGFBSVLPIK-UHFFFAOYSA-M
XLogP0.09
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.15
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

di(cyclohex-2-en-1-yl)methanone
CID 12625750
CID 173230696
CID 173230696
alumane;cyclohex-2-ene-1-carboxylic acid
CID 173230504
2,2-dichloro-1-cyclohex-2-en-1-ylethanone
CID 57016024
2-chloro-1-cyclohex-2-en-1-ylethanone
CID 141466272
cyclohept-2-ene-1-carboxylic acid
CID 10606834
(2E,4E)-1,6-di(cyclohex-2-en-1-yl)hexa-2,4-diene-1,6-dione
CID 102390759
N-ethylcyclohex-2-ene-1-carboxamide
CID 130738610
N-(1-methylcyclopropyl)cyclohex-2-ene-1-carboxamide
CID 130615147
1-acetyloxyethyl cyclohex-2-ene-1-carboxylate
CID 142208667
2,3,4,5-tetrahydropyridine-2-carboxylate
CID 5460090
cyclohexene carbonate
CID 22338323

Frequently Asked Questions

What is the IUPAC name of cyclohex-2-ene-1-carboxylate?
The IUPAC name of cyclohex-2-ene-1-carboxylate (CID 21218503) is cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for cyclohex-2-ene-1-carboxylate?
The canonical SMILES for cyclohex-2-ene-1-carboxylate is O=C([O-])C1C=CCCC1.
What is the InChIKey of cyclohex-2-ene-1-carboxylate?
The InChIKey is YVWBQGFBSVLPIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h2,4,6H,1,3,5H2,(H,8,9)/p-1.
What are the key properties of cyclohex-2-ene-1-carboxylate?
cyclohex-2-ene-1-carboxylate has a molecular weight of 125.15 g/mol, XLogP of 0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 21218503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).