ethyl 2-iodocyclohexane-1-carboxylate

C9H15IO2 — CID 153229288

IUPACethyl 2-iodocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCCC1I
InChIInChI=1S/C9H15IO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7-8H,2-6H2,1H3
InChIKeyWPFMKAHSQKSMAE-UHFFFAOYSA-N
MW282.12 g/mol
LogP2.54
Rot. Bonds2

About ethyl 2-iodocyclohexane-1-carboxylate

ethyl 2-iodocyclohexane-1-carboxylate (PubChem CID 153229288) has the molecular formula C9H15IO2 and a molecular weight of 282.12 g/mol. Its IUPAC name is ethyl 2-iodocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-iodocyclohexane-1-carboxylate
PubChem CID153229288
Molecular FormulaC9H15IO2
Molecular Weight282.12 g/mol
Exact Mass282.01
IUPAC Nameethyl 2-iodocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCCC1I
InChIInChI=1S/C9H15IO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7-8H,2-6H2,1H3
InChIKeyWPFMKAHSQKSMAE-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.12
LogP ≤ 52.54
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'}

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Related Compounds

trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate
CID 58682733
cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate
CID 71423369
[(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium
CID 6946484
trans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate
CID 101255181
cis-ethyl (1R,2S)-2-methoxycyclohexane-1-carboxylate
CID 57224472
ethyl 2-(hydroxymethyl)cyclohexane-1-carboxylate
CID 69116253
ethyl (2S)-2-hydroxycyclopentane-1-carboxylate
CID 130360742
ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634
ethyl 2-tert-butylcyclohexane-1-carboxylate
CID 67415687
tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid
CID 67954498

Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-iodocyclohexane-1-carboxylate (CID 153229288) is ethyl 2-iodocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-iodocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-iodocyclohexane-1-carboxylate is CCOC(=O)C1CCCCC1I.
What is the InChIKey of ethyl 2-iodocyclohexane-1-carboxylate?
The InChIKey is WPFMKAHSQKSMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 2-iodocyclohexane-1-carboxylate?
ethyl 2-iodocyclohexane-1-carboxylate has a molecular weight of 282.12 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodocyclohexane-1-carboxylate is sourced from PubChem (CID 153229288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).