methyl 4-iodo-1-methylcyclohexane-1-carboxylate

C9H15IO2 — CID 121364070

IUPACmethyl 4-iodo-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCC(I)CC1
InChIInChI=1S/C9H15IO2/c1-9(8(11)12-2)5-3-7(10)4-6-9/h7H,3-6H2,1-2H3
InChIKeyUGUBXZORWVKTIA-UHFFFAOYSA-N
MW282.12 g/mol
LogP2.54
Rot. Bonds1

About methyl 4-iodo-1-methylcyclohexane-1-carboxylate

methyl 4-iodo-1-methylcyclohexane-1-carboxylate (PubChem CID 121364070) has the molecular formula C9H15IO2 and a molecular weight of 282.12 g/mol. Its IUPAC name is methyl 4-iodo-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-iodo-1-methylcyclohexane-1-carboxylate
PubChem CID121364070
Molecular FormulaC9H15IO2
Molecular Weight282.12 g/mol
Exact Mass282.01
IUPAC Namemethyl 4-iodo-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCC(I)CC1
InChIInChI=1S/C9H15IO2/c1-9(8(11)12-2)5-3-7(10)4-6-9/h7H,3-6H2,1-2H3
InChIKeyUGUBXZORWVKTIA-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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

methyl 4-(chloromethyl)-1-methylcyclohexane-1-carboxylate
CID 573215
trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate
CID 14435921
trans-methyl (1S,3R)-3-hydroxy-1-methylcyclopentane-1-carboxylate
CID 99866879
methyl 3-methoxy-1-methylcyclopentane-1-carboxylate
CID 141171024
trans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid
CID 121455557
methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate
CID 159107949
methyl 6-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-6-carboxylate
CID 177208928
(1-methylcyclopropanecarbonyl) 1-methylcyclopropane-1-carboxylate
CID 150043485
dimethyl 1-methyl-3-propan-2-ylcyclopentane-1,3-dicarboxylate
CID 91799029
methyl (3S)-3-methylpyrrolidine-3-carboxylate
CID 95020716
methane;methyl 3-methyloxetane-3-carboxylate
CID 167597787
methyl 3-amino-1,3-dimethylcyclobutane-1-carboxylate
CID 146204019

Frequently Asked Questions

What is the IUPAC name of methyl 4-iodo-1-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-iodo-1-methylcyclohexane-1-carboxylate (CID 121364070) is methyl 4-iodo-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-iodo-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-iodo-1-methylcyclohexane-1-carboxylate is COC(=O)C1(C)CCC(I)CC1.
What is the InChIKey of methyl 4-iodo-1-methylcyclohexane-1-carboxylate?
The InChIKey is UGUBXZORWVKTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IO2/c1-9(8(11)12-2)5-3-7(10)4-6-9/h7H,3-6H2,1-2H3.
What are the key properties of methyl 4-iodo-1-methylcyclohexane-1-carboxylate?
methyl 4-iodo-1-methylcyclohexane-1-carboxylate has a molecular weight of 282.12 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodo-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 121364070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).