1-(1-ethoxypropan-2-yloxy)-1-(iodomethyl)-3-methylcyclohexane

C13H25IO2 — CID 103490022

IUPAC1-(1-ethoxypropan-2-yloxy)-1-(iodomethyl)-3-methylcyclohexane
SMILESCCOCC(C)OC1(CI)CCCC(C)C1
InChIInChI=1S/C13H25IO2/c1-4-15-9-12(3)16-13(10-14)7-5-6-11(2)8-13/h11-12H,4-10H2,1-3H3
InChIKeyZLSHKLSUQNDSJL-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.81
Rot. Bonds6

About 1-(1-ethoxypropan-2-yloxy)-1-(iodomethyl)-3-methylcyclohexane

1-(1-ethoxypropan-2-yloxy)-1-(iodomethyl)-3-methylcyclohexane (PubChem CID 103490022) has the molecular formula C13H25IO2 and a molecular weight of 340.25 g/mol. Its IUPAC name is 1-(1-ethoxypropan-2-yloxy)-1-(iodomethyl)-3-methylcyclohexane.

Molecular Properties

Compound Name1-(1-ethoxypropan-2-yloxy)-1-(iodomethyl)-3-methylcyclohexane
PubChem CID103490022
Molecular FormulaC13H25IO2
Molecular Weight340.25 g/mol
Exact Mass340.09
IUPAC Name1-(1-ethoxypropan-2-yloxy)-1-(iodomethyl)-3-methylcyclohexane
SMILESCCOCC(C)OC1(CI)CCCC(C)C1
InChIInChI=1S/C13H25IO2/c1-4-15-9-12(3)16-13(10-14)7-5-6-11(2)8-13/h11-12H,4-10H2,1-3H3
InChIKeyZLSHKLSUQNDSJL-UHFFFAOYSA-N
XLogP3.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.81
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

1-[1-(1-ethoxypropan-2-yloxy)-3-methylcyclohexyl]-N-methylmethanamine
CID 103490163
1-(1-ethoxypropan-2-yloxy)-1-(iodomethyl)-4-methylcyclohexane
CID 103490011
1-(iodomethyl)-3-methyl-1-(3-methylcyclohexyl)oxycyclohexane
CID 114773602
1-(iodomethyl)-3-methyl-1-pentoxycyclohexane
CID 114773697
N-[[1-(1-ethoxypropan-2-yloxy)-4-methylcyclohexyl]methyl]cyclopropanamine
CID 103490217
N-[[1-(2-ethoxyethoxy)-3-methylcyclohexyl]methyl]propan-2-amine
CID 62110767
4-[1-(iodomethyl)-3-methylcyclohexyl]oxyoxane
CID 165489538
N-[(1-ethoxy-3-methylcyclohexyl)methyl]propan-2-amine
CID 62109080
N-[(3-methyl-1-propan-2-yloxycyclohexyl)methyl]ethanamine
CID 62110098
1-(bromomethyl)-1-(1-ethoxypropan-2-yloxy)-4-ethylcyclohexane
CID 103490005
(3-methyl-1-pentan-2-yloxycyclopentyl)methanamine
CID 107895575
2-[[1-(iodomethyl)-3-methylcyclohexyl]oxymethyl]oxane
CID 114772658

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxypropan-2-yloxy)-1-(iodomethyl)-3-methylcyclohexane?
The IUPAC name of 1-(1-ethoxypropan-2-yloxy)-1-(iodomethyl)-3-methylcyclohexane (CID 103490022) is 1-(1-ethoxypropan-2-yloxy)-1-(iodomethyl)-3-methylcyclohexane.
What is the SMILES notation for 1-(1-ethoxypropan-2-yloxy)-1-(iodomethyl)-3-methylcyclohexane?
The canonical SMILES for 1-(1-ethoxypropan-2-yloxy)-1-(iodomethyl)-3-methylcyclohexane is CCOCC(C)OC1(CI)CCCC(C)C1.
What is the InChIKey of 1-(1-ethoxypropan-2-yloxy)-1-(iodomethyl)-3-methylcyclohexane?
The InChIKey is ZLSHKLSUQNDSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25IO2/c1-4-15-9-12(3)16-13(10-14)7-5-6-11(2)8-13/h11-12H,4-10H2,1-3H3.
What are the key properties of 1-(1-ethoxypropan-2-yloxy)-1-(iodomethyl)-3-methylcyclohexane?
1-(1-ethoxypropan-2-yloxy)-1-(iodomethyl)-3-methylcyclohexane has a molecular weight of 340.25 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxypropan-2-yloxy)-1-(iodomethyl)-3-methylcyclohexane is sourced from PubChem (CID 103490022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).