4-iodocyclohex-3-ene-1-carboxylic acid

C7H9IO2 — CID 126594059

IUPAC4-iodocyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(I)CC1
InChIInChI=1S/C7H9IO2/c8-6-3-1-5(2-4-6)7(9)10/h3,5H,1-2,4H2,(H,9,10)
InChIKeyKUSCDIVDDPLIQN-UHFFFAOYSA-N
MW252.05 g/mol
LogP2.19
Rot. Bonds1

About 4-iodocyclohex-3-ene-1-carboxylic acid

4-iodocyclohex-3-ene-1-carboxylic acid (PubChem CID 126594059) has the molecular formula C7H9IO2 and a molecular weight of 252.05 g/mol. Its IUPAC name is 4-iodocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-iodocyclohex-3-ene-1-carboxylic acid
PubChem CID126594059
Molecular FormulaC7H9IO2
Molecular Weight252.05 g/mol
Exact Mass251.96
IUPAC Name4-iodocyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(I)CC1
InChIInChI=1S/C7H9IO2/c8-6-3-1-5(2-4-6)7(9)10/h3,5H,1-2,4H2,(H,9,10)
InChIKeyKUSCDIVDDPLIQN-UHFFFAOYSA-N
XLogP2.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.05
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxycyclohex-3-ene-1-carboxylic acid
CID 55302537
4-(aminomethyl)cyclohex-3-ene-1-carboxylic acid
CID 162717934
2,3,3a,4,5,6-hexahydro-1H-indene-5-carboxylic acid
CID 23008857
(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 99775026
lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide
CID 167654030
4-(2-methyl-1,3-thiazol-4-yl)cyclohex-3-ene-1-carboxylic acid
CID 58465581
ethyl 4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate;(1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylic acid;(1S)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylic acid
CID 167672263
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
3-oxocyclopentane-1-carboxylic acid
CID 175785263
4-(5-bromo-3-methyl-2-pyridinyl)cyclohex-3-ene-1-carboxylic acid
CID 86692523
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
3-methylidenecyclopentane-1-carboxylic acid
CID 18614353

Frequently Asked Questions

What is the IUPAC name of 4-iodocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-iodocyclohex-3-ene-1-carboxylic acid (CID 126594059) is 4-iodocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-iodocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-iodocyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=C(I)CC1.
What is the InChIKey of 4-iodocyclohex-3-ene-1-carboxylic acid?
The InChIKey is KUSCDIVDDPLIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IO2/c8-6-3-1-5(2-4-6)7(9)10/h3,5H,1-2,4H2,(H,9,10).
What are the key properties of 4-iodocyclohex-3-ene-1-carboxylic acid?
4-iodocyclohex-3-ene-1-carboxylic acid has a molecular weight of 252.05 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 126594059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).