1-(2-ethylhexoxy)-1-(iodomethyl)-4-propylcyclohexane

C18H35IO — CID 114773354

IUPAC1-(2-ethylhexoxy)-1-(iodomethyl)-4-propylcyclohexane
SMILESCCCCC(CC)COC1(CI)CCC(CCC)CC1
InChIInChI=1S/C18H35IO/c1-4-7-9-16(6-3)14-20-18(15-19)12-10-17(8-5-2)11-13-18/h16-17H,4-15H2,1-3H3
InChIKeyVLJUXWLMUHEJAB-UHFFFAOYSA-N
MW394.38 g/mol
LogP6.38
Rot. Bonds10

About 1-(2-ethylhexoxy)-1-(iodomethyl)-4-propylcyclohexane

1-(2-ethylhexoxy)-1-(iodomethyl)-4-propylcyclohexane (PubChem CID 114773354) has the molecular formula C18H35IO and a molecular weight of 394.38 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-1-(iodomethyl)-4-propylcyclohexane.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-1-(iodomethyl)-4-propylcyclohexane
PubChem CID114773354
Molecular FormulaC18H35IO
Molecular Weight394.38 g/mol
Exact Mass394.17
IUPAC Name1-(2-ethylhexoxy)-1-(iodomethyl)-4-propylcyclohexane
SMILESCCCCC(CC)COC1(CI)CCC(CCC)CC1
InChIInChI=1S/C18H35IO/c1-4-7-9-16(6-3)14-20-18(15-19)12-10-17(8-5-2)11-13-18/h16-17H,4-15H2,1-3H3
InChIKeyVLJUXWLMUHEJAB-UHFFFAOYSA-N
XLogP6.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.38
LogP ≤ 56.38
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

(2-Ethoxy-1-fluoroethylidene)-[1-[(4-propylcyclohexyl)methoxy]propyl]-lambda3-iodane
CID 144714606
1-(Iodomethyl)-4-propyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane
CID 113631886
4-Ethyl-1-(iodomethyl)-1-(4,4,4-trifluorobutoxy)cyclohexane
CID 113631911
1-(Iodomethyl)-4-propyl-1-(2,2,2-trifluoroethoxy)cyclohexane
CID 114773873
4-Ethyl-1-(iodomethyl)-1-(2,2,2-trifluoroethoxy)cyclohexane
CID 114773913
1-(2,2-Difluoroethoxy)-1-(iodomethyl)-4-propylcyclohexane
CID 114774716
1-(2,2-Difluoroethoxy)-4-ethyl-1-(iodomethyl)cyclohexane
CID 114774758
1-(Iodomethyl)-4-propyl-1-(4,4,4-trifluorobutoxy)cyclohexane
CID 114774778
1-(Iodomethyl)-4-propyl-1-(3,3,3-trifluoropropoxy)cyclohexane
CID 114774959
4-Ethyl-1-(iodomethyl)-1-(3,3,3-trifluoropropoxy)cyclohexane
CID 114774993
1-(2,2-Difluoropropoxy)-4-ethyl-1-(iodomethyl)cyclohexane
CID 165493404
1-Butyl-4-(4-butylcyclohexyl)-1-ethoxycyclohexane
CID 18597089

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)-1-(iodomethyl)-4-propylcyclohexane?
The IUPAC name of 1-(2-ethylhexoxy)-1-(iodomethyl)-4-propylcyclohexane (CID 114773354) is 1-(2-ethylhexoxy)-1-(iodomethyl)-4-propylcyclohexane.
What is the SMILES notation for 1-(2-ethylhexoxy)-1-(iodomethyl)-4-propylcyclohexane?
The canonical SMILES for 1-(2-ethylhexoxy)-1-(iodomethyl)-4-propylcyclohexane is CCCCC(CC)COC1(CI)CCC(CCC)CC1.
What is the InChIKey of 1-(2-ethylhexoxy)-1-(iodomethyl)-4-propylcyclohexane?
The InChIKey is VLJUXWLMUHEJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35IO/c1-4-7-9-16(6-3)14-20-18(15-19)12-10-17(8-5-2)11-13-18/h16-17H,4-15H2,1-3H3.
What are the key properties of 1-(2-ethylhexoxy)-1-(iodomethyl)-4-propylcyclohexane?
1-(2-ethylhexoxy)-1-(iodomethyl)-4-propylcyclohexane has a molecular weight of 394.38 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-1-(iodomethyl)-4-propylcyclohexane is sourced from PubChem (CID 114773354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).