1-(9-iodo-5-propyldodecoxy)-4-methylcyclohexane

C22H43IO — CID 118103260

IUPAC1-(9-iodo-5-propyldodecoxy)-4-methylcyclohexane
SMILESCCCC(I)CCCC(CCC)CCCCOC1CCC(C)CC1
InChIInChI=1S/C22H43IO/c1-4-9-20(12-8-13-21(23)10-5-2)11-6-7-18-24-22-16-14-19(3)15-17-22/h19-22H,4-18H2,1-3H3
InChIKeyHOZCHTQXLOKHKV-UHFFFAOYSA-N
MW450.49 g/mol
LogP7.94
Rot. Bonds14

About 1-(9-iodo-5-propyldodecoxy)-4-methylcyclohexane

1-(9-iodo-5-propyldodecoxy)-4-methylcyclohexane (PubChem CID 118103260) has the molecular formula C22H43IO and a molecular weight of 450.49 g/mol. Its IUPAC name is 1-(9-iodo-5-propyldodecoxy)-4-methylcyclohexane.

Molecular Properties

Compound Name1-(9-iodo-5-propyldodecoxy)-4-methylcyclohexane
PubChem CID118103260
Molecular FormulaC22H43IO
Molecular Weight450.49 g/mol
Exact Mass450.24
IUPAC Name1-(9-iodo-5-propyldodecoxy)-4-methylcyclohexane
SMILESCCCC(I)CCCC(CCC)CCCCOC1CCC(C)CC1
InChIInChI=1S/C22H43IO/c1-4-9-20(12-8-13-21(23)10-5-2)11-6-7-18-24-22-16-14-19(3)15-17-22/h19-22H,4-18H2,1-3H3
InChIKeyHOZCHTQXLOKHKV-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
1-(Fluoromethoxy)-4-(4-iodoheptyl)cyclohexane
CID 132160501
(2-Ethoxy-1-fluoroethylidene)-[1-[(4-propylcyclohexyl)methoxy]propyl]-lambda3-iodane
CID 144714606
(2S,4S,6R)-3-hexyl-4-iodo-6-methyl-2-propan-2-yloxane
CID 135059128
2-Cyclohexyl-5-(iodomethyl)oxolane
CID 74074487
1-Ethoxy-4-pentylcyclohexane
CID 10241855
1-Pentyl-4-(4-propoxycyclohexyl)cyclohexane
CID 14047613
1-Ethoxy-4-(3-methylbutyl)cyclohexane
CID 15376578
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-(9-iodo-5-propyldodecoxy)-4-methylcyclohexane?
The IUPAC name of 1-(9-iodo-5-propyldodecoxy)-4-methylcyclohexane (CID 118103260) is 1-(9-iodo-5-propyldodecoxy)-4-methylcyclohexane.
What is the SMILES notation for 1-(9-iodo-5-propyldodecoxy)-4-methylcyclohexane?
The canonical SMILES for 1-(9-iodo-5-propyldodecoxy)-4-methylcyclohexane is CCCC(I)CCCC(CCC)CCCCOC1CCC(C)CC1.
What is the InChIKey of 1-(9-iodo-5-propyldodecoxy)-4-methylcyclohexane?
The InChIKey is HOZCHTQXLOKHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43IO/c1-4-9-20(12-8-13-21(23)10-5-2)11-6-7-18-24-22-16-14-19(3)15-17-22/h19-22H,4-18H2,1-3H3.
What are the key properties of 1-(9-iodo-5-propyldodecoxy)-4-methylcyclohexane?
1-(9-iodo-5-propyldodecoxy)-4-methylcyclohexane 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-(9-iodo-5-propyldodecoxy)-4-methylcyclohexane is sourced from PubChem (CID 118103260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).