1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane

C18H33IO — CID 114774360

IUPAC1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane
SMILESCCCC1CCC(CI)(OC2CCC(C)C(C)C2)CC1
InChIInChI=1S/C18H33IO/c1-4-5-16-8-10-18(13-19,11-9-16)20-17-7-6-14(2)15(3)12-17/h14-17H,4-13H2,1-3H3
InChIKeyGIGPDAWNVPKUNC-UHFFFAOYSA-N
MW392.37 g/mol
LogP5.99
Rot. Bonds5

About 1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane

1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane (PubChem CID 114774360) has the molecular formula C18H33IO and a molecular weight of 392.37 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane
PubChem CID114774360
Molecular FormulaC18H33IO
Molecular Weight392.37 g/mol
Exact Mass392.16
IUPAC Name1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane
SMILESCCCC1CCC(CI)(OC2CCC(C)C(C)C2)CC1
InChIInChI=1S/C18H33IO/c1-4-5-16-8-10-18(13-19,11-9-16)20-17-7-6-14(2)15(3)12-17/h14-17H,4-13H2,1-3H3
InChIKeyGIGPDAWNVPKUNC-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-cyclopropyloxy-4-ethyl-1-(iodomethyl)cyclohexane
CID 165495011
1-(cyclohexylmethoxy)-1-(iodomethyl)-4-propylcyclohexane
CID 114773990
1-(2-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane
CID 114773263
1-(iodomethyl)-1-(3-methylbutoxy)-4-propylcyclohexane
CID 114772898
[1-(3,4-dimethylcyclohexyl)oxycyclohexyl]methanamine
CID 64745349
[1-(oxetan-3-yloxy)-4-propylcyclohexyl]methanamine
CID 115669701
(1-ethoxy-4-propylcyclohexyl)methanol
CID 165489983
1-(3,4-dimethylcyclohexyl)-4-propylcycloheptan-1-amine
CID 65086896
N-[[1-(3,4-dimethylcyclohexyl)oxy-4-methylcyclohexyl]methyl]propan-2-amine
CID 64744957
(1-methoxy-4-propylcyclohexyl)methanamine
CID 62107282
N-[(1-ethoxy-4-propylcyclohexyl)methyl]propan-1-amine
CID 62107816
N-[[1-(oxan-4-yloxy)-4-propylcyclohexyl]methyl]propan-2-amine
CID 62107163

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane (CID 114774360) is 1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane is CCCC1CCC(CI)(OC2CCC(C)C(C)C2)CC1.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane?
The InChIKey is GIGPDAWNVPKUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33IO/c1-4-5-16-8-10-18(13-19,11-9-16)20-17-7-6-14(2)15(3)12-17/h14-17H,4-13H2,1-3H3.
What are the key properties of 1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane?
1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane has a molecular weight of 392.37 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane is sourced from PubChem (CID 114774360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).