2-[1-bromo-2-(2-bromoethyl)-1-(5-methyl-2-propan-2-ylcyclohexyl)hexadecyl]-4-methyl-1-propan-2-ylcyclohexane

C38H72Br2 — CID 67860509

IUPAC2-[1-bromo-2-(2-bromoethyl)-1-(5-methyl-2-propan-2-ylcyclohexyl)hexadecyl]-4-methyl-1-propan-2-ylcyclohexane
SMILESCCCCCCCCCCCCCCC(CCBr)C(Br)(C1CC(C)CCC1C(C)C)C1CC(C)CCC1C(C)C
InChIInChI=1S/C38H72Br2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-33(25-26-39)38(40,36-27-31(6)21-23-34(36)29(2)3)37-28-32(7)22-24-35(37)30(4)5/h29-37H,8-28H2,1-7H3
InChIKeyGSYUFUKFCSNMOL-UHFFFAOYSA-N
MW688.80 g/mol
LogP14.03
Rot. Bonds20

About 2-[1-bromo-2-(2-bromoethyl)-1-(5-methyl-2-propan-2-ylcyclohexyl)hexadecyl]-4-methyl-1-propan-2-ylcyclohexane

2-[1-bromo-2-(2-bromoethyl)-1-(5-methyl-2-propan-2-ylcyclohexyl)hexadecyl]-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 67860509) has the molecular formula C38H72Br2 and a molecular weight of 688.80 g/mol. Its IUPAC name is 2-[1-bromo-2-(2-bromoethyl)-1-(5-methyl-2-propan-2-ylcyclohexyl)hexadecyl]-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name2-[1-bromo-2-(2-bromoethyl)-1-(5-methyl-2-propan-2-ylcyclohexyl)hexadecyl]-4-methyl-1-propan-2-ylcyclohexane
PubChem CID67860509
Molecular FormulaC38H72Br2
Molecular Weight688.80 g/mol
Exact Mass686.40
IUPAC Name2-[1-bromo-2-(2-bromoethyl)-1-(5-methyl-2-propan-2-ylcyclohexyl)hexadecyl]-4-methyl-1-propan-2-ylcyclohexane
SMILESCCCCCCCCCCCCCCC(CCBr)C(Br)(C1CC(C)CCC1C(C)C)C1CC(C)CCC1C(C)C
InChIInChI=1S/C38H72Br2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-33(25-26-39)38(40,36-27-31(6)21-23-34(36)29(2)3)37-28-32(7)22-24-35(37)30(4)5/h29-37H,8-28H2,1-7H3
InChIKeyGSYUFUKFCSNMOL-UHFFFAOYSA-N
XLogP14.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.80
LogP ≤ 514.03
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'}

Analyze 2-[1-bromo-2-(2-bromoethyl)-1-(5-methyl-2-propan-2-ylcyclohexyl)hexadecyl]-4-methyl-1-propan-2-ylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1,1-bis(5-methyl-2-propan-2-ylcyclohexyl)pentyl]-4-methyl-1-propan-2-ylcyclohexane
CID 19033807
1-[chloro-bis(5-methyl-2-propan-2-ylcyclohexyl)methyl]-2-octadecylbenzene
CID 141158418
1-(5-methyl-2-propan-2-ylcyclohexyl)pentadecyl hypochlorite
CID 70457165
(3R)-1-bromo-3-methyltridecane
CID 154310087
N-heptyl-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 43223218
1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene
CID 101180269
dodecanoic acid;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 122703177
2-(1-chloropentyl)-4-methyl-1-propan-2-ylcyclohexane
CID 174606217
2-(bromomethyl)-4-methyl-1-propan-2-ylcyclohexane
CID 66471064
2-[5,5-dibromo-1-methoxy-2-(methoxymethyl)hexan-2-yl]-4-methyl-1-propan-2-ylcyclohexane
CID 174162333
N-decyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 154148941
(1S,2R,4S)-2-henicosan-11-yl-1,4-dimethylcyclohexane
CID 98523786

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(2-bromoethyl)-1-(5-methyl-2-propan-2-ylcyclohexyl)hexadecyl]-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of 2-[1-bromo-2-(2-bromoethyl)-1-(5-methyl-2-propan-2-ylcyclohexyl)hexadecyl]-4-methyl-1-propan-2-ylcyclohexane (CID 67860509) is 2-[1-bromo-2-(2-bromoethyl)-1-(5-methyl-2-propan-2-ylcyclohexyl)hexadecyl]-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for 2-[1-bromo-2-(2-bromoethyl)-1-(5-methyl-2-propan-2-ylcyclohexyl)hexadecyl]-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for 2-[1-bromo-2-(2-bromoethyl)-1-(5-methyl-2-propan-2-ylcyclohexyl)hexadecyl]-4-methyl-1-propan-2-ylcyclohexane is CCCCCCCCCCCCCCC(CCBr)C(Br)(C1CC(C)CCC1C(C)C)C1CC(C)CCC1C(C)C.
What is the InChIKey of 2-[1-bromo-2-(2-bromoethyl)-1-(5-methyl-2-propan-2-ylcyclohexyl)hexadecyl]-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is GSYUFUKFCSNMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72Br2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-33(25-26-39)38(40,36-27-31(6)21-23-34(36)29(2)3)37-28-32(7)22-24-35(37)30(4)5/h29-37H,8-28H2,1-7H3.
What are the key properties of 2-[1-bromo-2-(2-bromoethyl)-1-(5-methyl-2-propan-2-ylcyclohexyl)hexadecyl]-4-methyl-1-propan-2-ylcyclohexane?
2-[1-bromo-2-(2-bromoethyl)-1-(5-methyl-2-propan-2-ylcyclohexyl)hexadecyl]-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 688.80 g/mol, XLogP of 14.03, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(2-bromoethyl)-1-(5-methyl-2-propan-2-ylcyclohexyl)hexadecyl]-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 67860509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).