1-heptoxy-1-(iodomethyl)-4-propylcyclohexane

C17H33IO — CID 114773214

IUPAC1-heptoxy-1-(iodomethyl)-4-propylcyclohexane
SMILESCCCCCCCOC1(CI)CCC(CCC)CC1
InChIInChI=1S/C17H33IO/c1-3-5-6-7-8-14-19-17(15-18)12-10-16(9-4-2)11-13-17/h16H,3-15H2,1-2H3
InChIKeyUJXYEGADDWRXCX-UHFFFAOYSA-N
MW380.35 g/mol
LogP6.14
Rot. Bonds10

About 1-heptoxy-1-(iodomethyl)-4-propylcyclohexane

1-heptoxy-1-(iodomethyl)-4-propylcyclohexane (PubChem CID 114773214) has the molecular formula C17H33IO and a molecular weight of 380.35 g/mol. Its IUPAC name is 1-heptoxy-1-(iodomethyl)-4-propylcyclohexane.

Molecular Properties

Compound Name1-heptoxy-1-(iodomethyl)-4-propylcyclohexane
PubChem CID114773214
Molecular FormulaC17H33IO
Molecular Weight380.35 g/mol
Exact Mass380.16
IUPAC Name1-heptoxy-1-(iodomethyl)-4-propylcyclohexane
SMILESCCCCCCCOC1(CI)CCC(CCC)CC1
InChIInChI=1S/C17H33IO/c1-3-5-6-7-8-14-19-17(15-18)12-10-16(9-4-2)11-13-17/h16H,3-15H2,1-2H3
InChIKeyUJXYEGADDWRXCX-UHFFFAOYSA-N
XLogP6.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.35
LogP ≤ 56.14
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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Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-1-(iodomethyl)-4-propylcyclohexane?
The IUPAC name of 1-heptoxy-1-(iodomethyl)-4-propylcyclohexane (CID 114773214) is 1-heptoxy-1-(iodomethyl)-4-propylcyclohexane.
What is the SMILES notation for 1-heptoxy-1-(iodomethyl)-4-propylcyclohexane?
The canonical SMILES for 1-heptoxy-1-(iodomethyl)-4-propylcyclohexane is CCCCCCCOC1(CI)CCC(CCC)CC1.
What is the InChIKey of 1-heptoxy-1-(iodomethyl)-4-propylcyclohexane?
The InChIKey is UJXYEGADDWRXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33IO/c1-3-5-6-7-8-14-19-17(15-18)12-10-16(9-4-2)11-13-17/h16H,3-15H2,1-2H3.
What are the key properties of 1-heptoxy-1-(iodomethyl)-4-propylcyclohexane?
1-heptoxy-1-(iodomethyl)-4-propylcyclohexane has a molecular weight of 380.35 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-1-(iodomethyl)-4-propylcyclohexane is sourced from PubChem (CID 114773214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).