bis[1-(iodomethyl)cyclohexyl] carbonate

C15H24I2O3 — CID 57037310

IUPACbis[1-(iodomethyl)cyclohexyl] carbonate
SMILESO=C(OC1(CI)CCCCC1)OC1(CI)CCCCC1
InChIInChI=1S/C15H24I2O3/c16-11-14(7-3-1-4-8-14)19-13(18)20-15(12-17)9-5-2-6-10-15/h1-12H2
InChIKeyRAFITBLALKKRSA-UHFFFAOYSA-N
MW506.16 g/mol
LogP5.42
Rot. Bonds4

About bis[1-(iodomethyl)cyclohexyl] carbonate

bis[1-(iodomethyl)cyclohexyl] carbonate (PubChem CID 57037310) has the molecular formula C15H24I2O3 and a molecular weight of 506.16 g/mol. Its IUPAC name is bis[1-(iodomethyl)cyclohexyl] carbonate.

Molecular Properties

Compound Namebis[1-(iodomethyl)cyclohexyl] carbonate
PubChem CID57037310
Molecular FormulaC15H24I2O3
Molecular Weight506.16 g/mol
Exact Mass505.98
IUPAC Namebis[1-(iodomethyl)cyclohexyl] carbonate
SMILESO=C(OC1(CI)CCCCC1)OC1(CI)CCCCC1
InChIInChI=1S/C15H24I2O3/c16-11-14(7-3-1-4-8-14)19-13(18)20-15(12-17)9-5-2-6-10-15/h1-12H2
InChIKeyRAFITBLALKKRSA-UHFFFAOYSA-N
XLogP5.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.16
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-ethylcyclohexyl) methyl carbonate
CID 59539840
(1-ethylcyclopentyl) methyl carbonate
CID 59539839
1-(iodomethyl)-1-[2-(2-methoxyethoxy)ethoxy]cyclohexane
CID 114775131
methyl 1-(iodomethyl)cyclohexane-1-carboxylate
CID 58947958
1-(2-ethylbutoxy)-1-(iodomethyl)cycloheptane
CID 165493660
(1-ethylcyclohexyl) 2-iodobutanoate
CID 130346146
[1-(chloromethyl)cyclopentyl] hydrogen carbonate
CID 121370298
(1-methylcyclohexyl) 3-iodopropanoate
CID 134285867
1-heptoxy-1-(iodomethyl)cycloheptane
CID 114773223
(1-ethenylcyclohexyl) propanoate
CID 21115640
(1-ethylcyclohexyl) cyclopropanecarboxylate
CID 147138971
[1-(iodomethyl)cyclohexyl]oxymethylbenzene
CID 114772517

Frequently Asked Questions

What is the IUPAC name of bis[1-(iodomethyl)cyclohexyl] carbonate?
The IUPAC name of bis[1-(iodomethyl)cyclohexyl] carbonate (CID 57037310) is bis[1-(iodomethyl)cyclohexyl] carbonate.
What is the SMILES notation for bis[1-(iodomethyl)cyclohexyl] carbonate?
The canonical SMILES for bis[1-(iodomethyl)cyclohexyl] carbonate is O=C(OC1(CI)CCCCC1)OC1(CI)CCCCC1.
What is the InChIKey of bis[1-(iodomethyl)cyclohexyl] carbonate?
The InChIKey is RAFITBLALKKRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24I2O3/c16-11-14(7-3-1-4-8-14)19-13(18)20-15(12-17)9-5-2-6-10-15/h1-12H2.
What are the key properties of bis[1-(iodomethyl)cyclohexyl] carbonate?
bis[1-(iodomethyl)cyclohexyl] carbonate has a molecular weight of 506.16 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(iodomethyl)cyclohexyl] carbonate is sourced from PubChem (CID 57037310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).