(2-cyclohexyl-2-iodoethyl) hydrogen carbonate

C9H15IO3 — CID 68655072

IUPAC(2-cyclohexyl-2-iodoethyl) hydrogen carbonate
SMILESO=C(O)OCC(I)C1CCCCC1
InChIInChI=1S/C9H15IO3/c10-8(6-13-9(11)12)7-4-2-1-3-5-7/h7-8H,1-6H2,(H,11,12)
InChIKeyDULNDKGWPANPMJ-UHFFFAOYSA-N
MW298.12 g/mol
LogP3.06
Rot. Bonds3

About (2-cyclohexyl-2-iodoethyl) hydrogen carbonate

(2-cyclohexyl-2-iodoethyl) hydrogen carbonate (PubChem CID 68655072) has the molecular formula C9H15IO3 and a molecular weight of 298.12 g/mol. Its IUPAC name is (2-cyclohexyl-2-iodoethyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-cyclohexyl-2-iodoethyl) hydrogen carbonate
PubChem CID68655072
Molecular FormulaC9H15IO3
Molecular Weight298.12 g/mol
Exact Mass298.01
IUPAC Name(2-cyclohexyl-2-iodoethyl) hydrogen carbonate
SMILESO=C(O)OCC(I)C1CCCCC1
InChIInChI=1S/C9H15IO3/c10-8(6-13-9(11)12)7-4-2-1-3-5-7/h7-8H,1-6H2,(H,11,12)
InChIKeyDULNDKGWPANPMJ-UHFFFAOYSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 53.06
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-2-iodoethyl) hydrogen carbonate?
The IUPAC name of (2-cyclohexyl-2-iodoethyl) hydrogen carbonate (CID 68655072) is (2-cyclohexyl-2-iodoethyl) hydrogen carbonate.
What is the SMILES notation for (2-cyclohexyl-2-iodoethyl) hydrogen carbonate?
The canonical SMILES for (2-cyclohexyl-2-iodoethyl) hydrogen carbonate is O=C(O)OCC(I)C1CCCCC1.
What is the InChIKey of (2-cyclohexyl-2-iodoethyl) hydrogen carbonate?
The InChIKey is DULNDKGWPANPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IO3/c10-8(6-13-9(11)12)7-4-2-1-3-5-7/h7-8H,1-6H2,(H,11,12).
What are the key properties of (2-cyclohexyl-2-iodoethyl) hydrogen carbonate?
(2-cyclohexyl-2-iodoethyl) hydrogen carbonate has a molecular weight of 298.12 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-2-iodoethyl) hydrogen carbonate is sourced from PubChem (CID 68655072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).