ethyl 2-iodocyclohexene-1-carboxylate

C9H13IO2 — CID 11065817

IUPACethyl 2-iodocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(I)CCCC1
InChIInChI=1S/C9H13IO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h2-6H2,1H3
InChIKeyVQAAOZCVVBSOKC-UHFFFAOYSA-N
MW280.10 g/mol
LogP2.81
Rot. Bonds2

About ethyl 2-iodocyclohexene-1-carboxylate

ethyl 2-iodocyclohexene-1-carboxylate (PubChem CID 11065817) has the molecular formula C9H13IO2 and a molecular weight of 280.10 g/mol. Its IUPAC name is ethyl 2-iodocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-iodocyclohexene-1-carboxylate
PubChem CID11065817
Molecular FormulaC9H13IO2
Molecular Weight280.10 g/mol
Exact Mass280.00
IUPAC Nameethyl 2-iodocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(I)CCCC1
InChIInChI=1S/C9H13IO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h2-6H2,1H3
InChIKeyVQAAOZCVVBSOKC-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.10
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(propan-2-ylamino)cyclohexene-1-carboxylate
CID 15275325
ethyl (1Z)-2-(5-ethoxy-5-oxopentyl)cyclododecene-1-carboxylate
CID 100941297
ethyl 2-phenylcyclohexene-1-carboxylate
CID 15667923
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
ethyl (1Z)-2-(4-ethoxy-4-oxobutyl)cyclooctene-1-carboxylate
CID 11833373
diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate
CID 58624989
ethyl 2-hydroxy-3,3-dimethylcyclohexene-1-carboxylate
CID 67126624
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl 2-(hexylamino)cyclohexene-1-carboxylate
CID 163974883
ethyl (13Z)-3-hydroxy-2-oxo-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan-13-carboxylate
CID 54708306
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptene-1-carboxylate
CID 102270210
ethyl 2-[(3-methoxy-3-oxopropanoyl)amino]cycloheptene-1-carboxylate
CID 54551622

Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodocyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-iodocyclohexene-1-carboxylate (CID 11065817) is ethyl 2-iodocyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-iodocyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-iodocyclohexene-1-carboxylate is CCOC(=O)C1=C(I)CCCC1.
What is the InChIKey of ethyl 2-iodocyclohexene-1-carboxylate?
The InChIKey is VQAAOZCVVBSOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h2-6H2,1H3.
What are the key properties of ethyl 2-iodocyclohexene-1-carboxylate?
ethyl 2-iodocyclohexene-1-carboxylate has a molecular weight of 280.10 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodocyclohexene-1-carboxylate is sourced from PubChem (CID 11065817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).