1-(iodomethyl)-1-(3-methylbutoxy)-4-propylcyclohexane

C15H29IO — CID 114772898

IUPAC1-(iodomethyl)-1-(3-methylbutoxy)-4-propylcyclohexane
SMILESCCCC1CCC(CI)(OCCC(C)C)CC1
InChIInChI=1S/C15H29IO/c1-4-5-14-6-9-15(12-16,10-7-14)17-11-8-13(2)3/h13-14H,4-12H2,1-3H3
InChIKeyNSFZIXCAQZMLQX-UHFFFAOYSA-N
MW352.30 g/mol
LogP5.21
Rot. Bonds7

About 1-(iodomethyl)-1-(3-methylbutoxy)-4-propylcyclohexane

1-(iodomethyl)-1-(3-methylbutoxy)-4-propylcyclohexane (PubChem CID 114772898) has the molecular formula C15H29IO and a molecular weight of 352.30 g/mol. Its IUPAC name is 1-(iodomethyl)-1-(3-methylbutoxy)-4-propylcyclohexane.

Molecular Properties

Compound Name1-(iodomethyl)-1-(3-methylbutoxy)-4-propylcyclohexane
PubChem CID114772898
Molecular FormulaC15H29IO
Molecular Weight352.30 g/mol
Exact Mass352.13
IUPAC Name1-(iodomethyl)-1-(3-methylbutoxy)-4-propylcyclohexane
SMILESCCCC1CCC(CI)(OCCC(C)C)CC1
InChIInChI=1S/C15H29IO/c1-4-5-14-6-9-15(12-16,10-7-14)17-11-8-13(2)3/h13-14H,4-12H2,1-3H3
InChIKeyNSFZIXCAQZMLQX-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.30
LogP ≤ 55.21
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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Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-1-(3-methylbutoxy)-4-propylcyclohexane?
The IUPAC name of 1-(iodomethyl)-1-(3-methylbutoxy)-4-propylcyclohexane (CID 114772898) is 1-(iodomethyl)-1-(3-methylbutoxy)-4-propylcyclohexane.
What is the SMILES notation for 1-(iodomethyl)-1-(3-methylbutoxy)-4-propylcyclohexane?
The canonical SMILES for 1-(iodomethyl)-1-(3-methylbutoxy)-4-propylcyclohexane is CCCC1CCC(CI)(OCCC(C)C)CC1.
What is the InChIKey of 1-(iodomethyl)-1-(3-methylbutoxy)-4-propylcyclohexane?
The InChIKey is NSFZIXCAQZMLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29IO/c1-4-5-14-6-9-15(12-16,10-7-14)17-11-8-13(2)3/h13-14H,4-12H2,1-3H3.
What are the key properties of 1-(iodomethyl)-1-(3-methylbutoxy)-4-propylcyclohexane?
1-(iodomethyl)-1-(3-methylbutoxy)-4-propylcyclohexane has a molecular weight of 352.30 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-1-(3-methylbutoxy)-4-propylcyclohexane is sourced from PubChem (CID 114772898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).