ethyl (1R,2R,5R)-5-iodo-2-methylcyclohexane-1-carboxylate

C10H17IO2 — CID 11208673

IUPACethyl (1R,2R,5R)-5-iodo-2-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](I)CC[C@H]1C
InChIInChI=1S/C10H17IO2/c1-3-13-10(12)9-6-8(11)5-4-7(9)2/h7-9H,3-6H2,1-2H3/t7-,8-,9-/m1/s1
InChIKeyJPBJPDNMZHDUCD-IWSPIJDZSA-N
MW296.15 g/mol
LogP2.79
Rot. Bonds2

About ethyl (1R,2R,5R)-5-iodo-2-methylcyclohexane-1-carboxylate

ethyl (1R,2R,5R)-5-iodo-2-methylcyclohexane-1-carboxylate (PubChem CID 11208673) has the molecular formula C10H17IO2 and a molecular weight of 296.15 g/mol. Its IUPAC name is ethyl (1R,2R,5R)-5-iodo-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,5R)-5-iodo-2-methylcyclohexane-1-carboxylate
PubChem CID11208673
Molecular FormulaC10H17IO2
Molecular Weight296.15 g/mol
Exact Mass296.03
IUPAC Nameethyl (1R,2R,5R)-5-iodo-2-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](I)CC[C@H]1C
InChIInChI=1S/C10H17IO2/c1-3-13-10(12)9-6-8(11)5-4-7(9)2/h7-9H,3-6H2,1-2H3/t7-,8-,9-/m1/s1
InChIKeyJPBJPDNMZHDUCD-IWSPIJDZSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 52.79
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

ethyl 5-hydroxy-2-methylcyclohexane-1-carboxylate
CID 22614095
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
[(1S,3R,4S)-3-ethoxycarbonyl-4-methylcyclopentyl]azanium
CID 176725428
cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551
ethyl 2-iodocyclohexane-1-carboxylate
CID 153229288
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
cis-ethyl (1R,2R)-2-propylcyclopropane-1-carboxylate
CID 45090224
(1R,2R,4R)-2-ethoxycarbonyl-4-hydroxycyclopentane-1-carboxylic acid
CID 59619444

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5R)-5-iodo-2-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,5R)-5-iodo-2-methylcyclohexane-1-carboxylate (CID 11208673) is ethyl (1R,2R,5R)-5-iodo-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,5R)-5-iodo-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,5R)-5-iodo-2-methylcyclohexane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H](I)CC[C@H]1C.
What is the InChIKey of ethyl (1R,2R,5R)-5-iodo-2-methylcyclohexane-1-carboxylate?
The InChIKey is JPBJPDNMZHDUCD-IWSPIJDZSA-N. The full InChI is InChI=1S/C10H17IO2/c1-3-13-10(12)9-6-8(11)5-4-7(9)2/h7-9H,3-6H2,1-2H3/t7-,8-,9-/m1/s1.
What are the key properties of ethyl (1R,2R,5R)-5-iodo-2-methylcyclohexane-1-carboxylate?
ethyl (1R,2R,5R)-5-iodo-2-methylcyclohexane-1-carboxylate has a molecular weight of 296.15 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,5R)-5-iodo-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 11208673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).