1-but-3-enyl-4-(4-iodocyclohexyl)cyclohexane

C16H27I — CID 89089631

IUPAC1-but-3-enyl-4-(4-iodocyclohexyl)cyclohexane
SMILESC=CCCC1CCC(C2CCC(I)CC2)CC1
InChIInChI=1S/C16H27I/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(17)12-10-15/h2,13-16H,1,3-12H2
InChIKeyXRRWINQHOBAOTE-UHFFFAOYSA-N
MW346.30 g/mol
LogP5.75
Rot. Bonds4

About 1-but-3-enyl-4-(4-iodocyclohexyl)cyclohexane

1-but-3-enyl-4-(4-iodocyclohexyl)cyclohexane (PubChem CID 89089631) has the molecular formula C16H27I and a molecular weight of 346.30 g/mol. Its IUPAC name is 1-but-3-enyl-4-(4-iodocyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-but-3-enyl-4-(4-iodocyclohexyl)cyclohexane
PubChem CID89089631
Molecular FormulaC16H27I
Molecular Weight346.30 g/mol
Exact Mass346.12
IUPAC Name1-but-3-enyl-4-(4-iodocyclohexyl)cyclohexane
SMILESC=CCCC1CCC(C2CCC(I)CC2)CC1
InChIInChI=1S/C16H27I/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(17)12-10-15/h2,13-16H,1,3-12H2
InChIKeyXRRWINQHOBAOTE-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.30
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-but-3-enyl-4-(4-prop-2-enylcyclohexyl)cyclohexane
CID 18341906
1-but-3-enyl-4-(4-ethylcyclohexyl)cyclohexane
CID 53487174
1-but-3-enyl-4-(4-methylcyclohexyl)cyclohexane
CID 20683482
1-but-3-enyl-4-(3-propylcyclopentyl)cyclohexane
CID 58555570
1-but-3-enyl-4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexane
CID 130414902
1-but-3-enyl-4-(4-methoxycyclohexyl)cyclohexane
CID 19380394
2-but-3-enyl-5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 59108126
4-but-3-enylcyclohexan-1-amine
CID 142229592
1-(but-2-enoxymethyl)-4-(4-but-3-enylcyclohexyl)cyclohexane
CID 56628373
but-3-enylcyclododecane
CID 54074675
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene
CID 18724321
1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-4-chlorobenzene
CID 19380347

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-(4-iodocyclohexyl)cyclohexane?
The IUPAC name of 1-but-3-enyl-4-(4-iodocyclohexyl)cyclohexane (CID 89089631) is 1-but-3-enyl-4-(4-iodocyclohexyl)cyclohexane.
What is the SMILES notation for 1-but-3-enyl-4-(4-iodocyclohexyl)cyclohexane?
The canonical SMILES for 1-but-3-enyl-4-(4-iodocyclohexyl)cyclohexane is C=CCCC1CCC(C2CCC(I)CC2)CC1.
What is the InChIKey of 1-but-3-enyl-4-(4-iodocyclohexyl)cyclohexane?
The InChIKey is XRRWINQHOBAOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27I/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(17)12-10-15/h2,13-16H,1,3-12H2.
What are the key properties of 1-but-3-enyl-4-(4-iodocyclohexyl)cyclohexane?
1-but-3-enyl-4-(4-iodocyclohexyl)cyclohexane has a molecular weight of 346.30 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-(4-iodocyclohexyl)cyclohexane is sourced from PubChem (CID 89089631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).