5-iodocyclohex-3-ene-1-carboxylate

C7H8IO2- — CID 154609468

IUPAC5-iodocyclohex-3-ene-1-carboxylate
SMILESO=C([O-])C1CC=CC(I)C1
InChIInChI=1S/C7H9IO2/c8-6-3-1-2-5(4-6)7(9)10/h1,3,5-6H,2,4H2,(H,9,10)/p-1
InChIKeyGJPHPAGIMPCFPM-UHFFFAOYSA-M
MW251.04 g/mol
LogP0.51
Rot. Bonds1

About 5-iodocyclohex-3-ene-1-carboxylate

5-iodocyclohex-3-ene-1-carboxylate (PubChem CID 154609468) has the molecular formula C7H8IO2- and a molecular weight of 251.04 g/mol. Its IUPAC name is 5-iodocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name5-iodocyclohex-3-ene-1-carboxylate
PubChem CID154609468
Molecular FormulaC7H8IO2-
Molecular Weight251.04 g/mol
Exact Mass250.96
IUPAC Name5-iodocyclohex-3-ene-1-carboxylate
SMILESO=C([O-])C1CC=CC(I)C1
InChIInChI=1S/C7H9IO2/c8-6-3-1-2-5(4-6)7(9)10/h1,3,5-6H,2,4H2,(H,9,10)/p-1
InChIKeyGJPHPAGIMPCFPM-UHFFFAOYSA-M
XLogP0.51
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.04
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 88872191
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calcium cyclohexane-1,3-dicarboxylate
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3,4,5-trihydroxycyclohexane-1-carboxylate
CID 153412779
azanium cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate
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(2R)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate
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1-[(1S,5R)-5-methylcyclohex-3-en-1-yl]ethanone
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1-(5-hydroxycyclohex-3-en-1-yl)ethanone
CID 71436445
1-[(1S,5R)-5-aminocyclohex-3-en-1-yl]propan-1-one
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1-(5-aminocyclohex-3-en-1-yl)propan-1-one
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CID 172856015

Frequently Asked Questions

What is the IUPAC name of 5-iodocyclohex-3-ene-1-carboxylate?
The IUPAC name of 5-iodocyclohex-3-ene-1-carboxylate (CID 154609468) is 5-iodocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 5-iodocyclohex-3-ene-1-carboxylate?
The canonical SMILES for 5-iodocyclohex-3-ene-1-carboxylate is O=C([O-])C1CC=CC(I)C1.
What is the InChIKey of 5-iodocyclohex-3-ene-1-carboxylate?
The InChIKey is GJPHPAGIMPCFPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9IO2/c8-6-3-1-2-5(4-6)7(9)10/h1,3,5-6H,2,4H2,(H,9,10)/p-1.
What are the key properties of 5-iodocyclohex-3-ene-1-carboxylate?
5-iodocyclohex-3-ene-1-carboxylate has a molecular weight of 251.04 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 154609468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).