1-(iodomethyl)-3-methyl-1-pentoxycyclohexane

C13H25IO — CID 114773697

IUPAC1-(iodomethyl)-3-methyl-1-pentoxycyclohexane
SMILESCCCCCOC1(CI)CCCC(C)C1
InChIInChI=1S/C13H25IO/c1-3-4-5-9-15-13(11-14)8-6-7-12(2)10-13/h12H,3-11H2,1-2H3
InChIKeyQTMUPRCILUJHIX-UHFFFAOYSA-N
MW324.25 g/mol
LogP4.58
Rot. Bonds6

About 1-(iodomethyl)-3-methyl-1-pentoxycyclohexane

1-(iodomethyl)-3-methyl-1-pentoxycyclohexane (PubChem CID 114773697) has the molecular formula C13H25IO and a molecular weight of 324.25 g/mol. Its IUPAC name is 1-(iodomethyl)-3-methyl-1-pentoxycyclohexane.

Molecular Properties

Compound Name1-(iodomethyl)-3-methyl-1-pentoxycyclohexane
PubChem CID114773697
Molecular FormulaC13H25IO
Molecular Weight324.25 g/mol
Exact Mass324.10
IUPAC Name1-(iodomethyl)-3-methyl-1-pentoxycyclohexane
SMILESCCCCCOC1(CI)CCCC(C)C1
InChIInChI=1S/C13H25IO/c1-3-4-5-9-15-13(11-14)8-6-7-12(2)10-13/h12H,3-11H2,1-2H3
InChIKeyQTMUPRCILUJHIX-UHFFFAOYSA-N
XLogP4.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hexoxy-1-(iodomethyl)-4-methylcyclohexane
CID 114773514
1-heptoxy-1-(iodomethyl)cycloheptane
CID 114773223
N-[(1-butoxy-3-methylcyclohexyl)methyl]cyclopropanamine
CID 62109925
4-[1-(aminomethyl)-3-methylcyclohexyl]oxybutan-1-ol
CID 65052251
2-[[1-(iodomethyl)-3-methylcyclohexyl]oxymethyl]oxane
CID 114772658
1-(iodomethyl)-3-methyl-1-(3-methylcyclohexyl)oxycyclohexane
CID 114773602
[1-(3-ethylsulfonylpropoxy)-3-methylcyclohexyl]methanamine
CID 65093651
4-hexoxy-4-(iodomethyl)oxane
CID 114773517
4-[1-(iodomethyl)-3-methylcyclohexyl]oxyoxane
CID 165489538
1-(1-ethoxypropan-2-yloxy)-1-(iodomethyl)-3-methylcyclohexane
CID 103490022
N-[[1-[2-(3-methoxypropoxy)ethoxy]-3-methylcyclohexyl]methyl]propan-1-amine
CID 103180376
N-[[3-methyl-1-(3-phenylpropoxy)cyclohexyl]methyl]ethanamine
CID 63473773

Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-3-methyl-1-pentoxycyclohexane?
The IUPAC name of 1-(iodomethyl)-3-methyl-1-pentoxycyclohexane (CID 114773697) is 1-(iodomethyl)-3-methyl-1-pentoxycyclohexane.
What is the SMILES notation for 1-(iodomethyl)-3-methyl-1-pentoxycyclohexane?
The canonical SMILES for 1-(iodomethyl)-3-methyl-1-pentoxycyclohexane is CCCCCOC1(CI)CCCC(C)C1.
What is the InChIKey of 1-(iodomethyl)-3-methyl-1-pentoxycyclohexane?
The InChIKey is QTMUPRCILUJHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25IO/c1-3-4-5-9-15-13(11-14)8-6-7-12(2)10-13/h12H,3-11H2,1-2H3.
What are the key properties of 1-(iodomethyl)-3-methyl-1-pentoxycyclohexane?
1-(iodomethyl)-3-methyl-1-pentoxycyclohexane has a molecular weight of 324.25 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-3-methyl-1-pentoxycyclohexane is sourced from PubChem (CID 114773697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).