1-(1,2-dibromoethyl)-4-(4-heptylcyclohexyl)cyclohexane

C21H38Br2 — CID 141109474

IUPAC1-(1,2-dibromoethyl)-4-(4-heptylcyclohexyl)cyclohexane
SMILESCCCCCCCC1CCC(C2CCC(C(Br)CBr)CC2)CC1
InChIInChI=1S/C21H38Br2/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)21(23)16-22/h17-21H,2-16H2,1H3
InChIKeyVEPLILZQUVJEGK-UHFFFAOYSA-N
MW450.34 g/mol
LogP8.12
Rot. Bonds9

About 1-(1,2-dibromoethyl)-4-(4-heptylcyclohexyl)cyclohexane

1-(1,2-dibromoethyl)-4-(4-heptylcyclohexyl)cyclohexane (PubChem CID 141109474) has the molecular formula C21H38Br2 and a molecular weight of 450.34 g/mol. Its IUPAC name is 1-(1,2-dibromoethyl)-4-(4-heptylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(1,2-dibromoethyl)-4-(4-heptylcyclohexyl)cyclohexane
PubChem CID141109474
Molecular FormulaC21H38Br2
Molecular Weight450.34 g/mol
Exact Mass448.13
IUPAC Name1-(1,2-dibromoethyl)-4-(4-heptylcyclohexyl)cyclohexane
SMILESCCCCCCCC1CCC(C2CCC(C(Br)CBr)CC2)CC1
InChIInChI=1S/C21H38Br2/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)21(23)16-22/h17-21H,2-16H2,1H3
InChIKeyVEPLILZQUVJEGK-UHFFFAOYSA-N
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.34
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane
CID 18659068
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane
CID 54248901
1-hexyl-4-(4-methylcyclohexyl)cyclohexane
CID 19850428
tetradecane;undecylcyclopropane
CID 173215670
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
1-dodecyl-4-pentadecylcyclohexane
CID 123560684

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dibromoethyl)-4-(4-heptylcyclohexyl)cyclohexane?
The IUPAC name of 1-(1,2-dibromoethyl)-4-(4-heptylcyclohexyl)cyclohexane (CID 141109474) is 1-(1,2-dibromoethyl)-4-(4-heptylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(1,2-dibromoethyl)-4-(4-heptylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(1,2-dibromoethyl)-4-(4-heptylcyclohexyl)cyclohexane is CCCCCCCC1CCC(C2CCC(C(Br)CBr)CC2)CC1.
What is the InChIKey of 1-(1,2-dibromoethyl)-4-(4-heptylcyclohexyl)cyclohexane?
The InChIKey is VEPLILZQUVJEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38Br2/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)21(23)16-22/h17-21H,2-16H2,1H3.
What are the key properties of 1-(1,2-dibromoethyl)-4-(4-heptylcyclohexyl)cyclohexane?
1-(1,2-dibromoethyl)-4-(4-heptylcyclohexyl)cyclohexane has a molecular weight of 450.34 g/mol, XLogP of 8.12, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dibromoethyl)-4-(4-heptylcyclohexyl)cyclohexane is sourced from PubChem (CID 141109474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).