1-iodo-4-(8-octan-4-yloxyoctan-4-yl)cyclohexane

C22H43IO — CID 118889188

IUPAC1-iodo-4-(8-octan-4-yloxyoctan-4-yl)cyclohexane
SMILESCCCCC(CCC)OCCCCC(CCC)C1CCC(I)CC1
InChIInChI=1S/C22H43IO/c1-4-7-13-22(11-6-3)24-18-9-8-12-19(10-5-2)20-14-16-21(23)17-15-20/h19-22H,4-18H2,1-3H3
InChIKeyDCKFBNVZCNRMNI-UHFFFAOYSA-N
MW450.49 g/mol
LogP7.94
Rot. Bonds14

About 1-iodo-4-(8-octan-4-yloxyoctan-4-yl)cyclohexane

1-iodo-4-(8-octan-4-yloxyoctan-4-yl)cyclohexane (PubChem CID 118889188) has the molecular formula C22H43IO and a molecular weight of 450.49 g/mol. Its IUPAC name is 1-iodo-4-(8-octan-4-yloxyoctan-4-yl)cyclohexane.

Molecular Properties

Compound Name1-iodo-4-(8-octan-4-yloxyoctan-4-yl)cyclohexane
PubChem CID118889188
Molecular FormulaC22H43IO
Molecular Weight450.49 g/mol
Exact Mass450.24
IUPAC Name1-iodo-4-(8-octan-4-yloxyoctan-4-yl)cyclohexane
SMILESCCCCC(CCC)OCCCCC(CCC)C1CCC(I)CC1
InChIInChI=1S/C22H43IO/c1-4-7-13-22(11-6-3)24-18-9-8-12-19(10-5-2)20-14-16-21(23)17-15-20/h19-22H,4-18H2,1-3H3
InChIKeyDCKFBNVZCNRMNI-UHFFFAOYSA-N
XLogP7.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 57.94
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

(trans,trans)-4-Propoxy-4'-propyl-1,1'-bicyclohexyl
CID 545355
1-Ethoxy-4-(4-pentylcyclohexyl)cyclohexane
CID 559127
(trans,trans)-4-Ethoxy-4'-propyl-1,1'-bicyclohexyl
CID 559130
(2-Ethoxy-1-fluoroethylidene)-[1-[(4-propylcyclohexyl)methoxy]propyl]-lambda3-iodane
CID 144714606
2-n-Heptyl-4-cyclohexyltetrahydrofuran
CID 129786759
2-(3,7-Dimethyloctan-3-yloxy)-4-methyl-1-propan-2-ylcyclohexane
CID 134880950
(1R,2S,4S)-2-(2-iodoethynoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 134987797
(2S,4S,6R)-3-hexyl-4-iodo-6-methyl-2-propan-2-yloxane
CID 135059128
2-Cyclohexyl-5-(iodomethyl)oxolane
CID 74074487
1-Pentyl-4-(4-propoxycyclohexyl)cyclohexane
CID 14047613
1-Butyl-4-(4-decoxycyclohexyl)cyclohexane
CID 18605337
1-Decoxy-4-(4-ethylcyclohexyl)cyclohexane
CID 18605339

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-(8-octan-4-yloxyoctan-4-yl)cyclohexane?
The IUPAC name of 1-iodo-4-(8-octan-4-yloxyoctan-4-yl)cyclohexane (CID 118889188) is 1-iodo-4-(8-octan-4-yloxyoctan-4-yl)cyclohexane.
What is the SMILES notation for 1-iodo-4-(8-octan-4-yloxyoctan-4-yl)cyclohexane?
The canonical SMILES for 1-iodo-4-(8-octan-4-yloxyoctan-4-yl)cyclohexane is CCCCC(CCC)OCCCCC(CCC)C1CCC(I)CC1.
What is the InChIKey of 1-iodo-4-(8-octan-4-yloxyoctan-4-yl)cyclohexane?
The InChIKey is DCKFBNVZCNRMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43IO/c1-4-7-13-22(11-6-3)24-18-9-8-12-19(10-5-2)20-14-16-21(23)17-15-20/h19-22H,4-18H2,1-3H3.
What are the key properties of 1-iodo-4-(8-octan-4-yloxyoctan-4-yl)cyclohexane?
1-iodo-4-(8-octan-4-yloxyoctan-4-yl)cyclohexane has a molecular weight of 450.49 g/mol, XLogP of 7.94, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-(8-octan-4-yloxyoctan-4-yl)cyclohexane is sourced from PubChem (CID 118889188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).