cyclohexyl acetate;iodoethane

C10H19IO2 — CID 174262238

IUPACcyclohexyl acetate;iodoethane
SMILESCC(=O)OC1CCCCC1.CCI
InChIInChI=1S/C8H14O2.C2H5I/c1-7(9)10-8-5-3-2-4-6-8;1-2-3/h8H,2-6H2,1H3;2H2,1H3
InChIKeyAWTVPNTUCVMWRS-UHFFFAOYSA-N
MW298.16 g/mol
LogP3.32
Rot. Bonds1

About cyclohexyl acetate;iodoethane

cyclohexyl acetate;iodoethane (PubChem CID 174262238) has the molecular formula C10H19IO2 and a molecular weight of 298.16 g/mol. Its IUPAC name is cyclohexyl acetate;iodoethane.

Molecular Properties

Compound Namecyclohexyl acetate;iodoethane
PubChem CID174262238
Molecular FormulaC10H19IO2
Molecular Weight298.16 g/mol
Exact Mass298.04
IUPAC Namecyclohexyl acetate;iodoethane
SMILESCC(=O)OC1CCCCC1.CCI
InChIInChI=1S/C8H14O2.C2H5I/c1-7(9)10-8-5-3-2-4-6-8;1-2-3/h8H,2-6H2,1H3;2H2,1H3
InChIKeyAWTVPNTUCVMWRS-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.32
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

cycloheptadecyl acetate
CID 57215828
cyclohexyl acetate;dihydrochloride
CID 140971070
azane;cyclohexyl acetate
CID 174554221
(6-acetyloxycyclodecyl) acetate
CID 539578
lithium;carbanide;cyclohexyl acetate
CID 158677387
cyclopropane;oxan-4-yl acetate
CID 69401848
cyclohexyl propanoate;dihydrochloride
CID 172803130
cyclohexyl hydrogen carbonate;iodomethane
CID 174434119
cycloheptyl iodomethyl carbonate
CID 86119288
cyclopentyl acetate;methyl 2-methylprop-2-enoate
CID 174985649
[(3S)-oxocan-3-yl] acetate
CID 92981900
cyclohexyl 3-iodo-2-methylpropanoate
CID 155283171

Frequently Asked Questions

What is the IUPAC name of cyclohexyl acetate;iodoethane?
The IUPAC name of cyclohexyl acetate;iodoethane (CID 174262238) is cyclohexyl acetate;iodoethane.
What is the SMILES notation for cyclohexyl acetate;iodoethane?
The canonical SMILES for cyclohexyl acetate;iodoethane is CC(=O)OC1CCCCC1.CCI.
What is the InChIKey of cyclohexyl acetate;iodoethane?
The InChIKey is AWTVPNTUCVMWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C2H5I/c1-7(9)10-8-5-3-2-4-6-8;1-2-3/h8H,2-6H2,1H3;2H2,1H3.
What are the key properties of cyclohexyl acetate;iodoethane?
cyclohexyl acetate;iodoethane has a molecular weight of 298.16 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl acetate;iodoethane is sourced from PubChem (CID 174262238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).