1,1-bis(2-bromoethyl)-4-pentylcyclohexane

C15H28Br2 — CID 158205251

IUPAC1,1-bis(2-bromoethyl)-4-pentylcyclohexane
SMILESCCCCCC1CCC(CCBr)(CCBr)CC1
InChIInChI=1S/C15H28Br2/c1-2-3-4-5-14-6-8-15(9-7-14,10-12-16)11-13-17/h14H,2-13H2,1H3
InChIKeyGBKMXPWTPZMLHF-UHFFFAOYSA-N
MW368.20 g/mol
LogP6.31
Rot. Bonds8

About 1,1-bis(2-bromoethyl)-4-pentylcyclohexane

1,1-bis(2-bromoethyl)-4-pentylcyclohexane (PubChem CID 158205251) has the molecular formula C15H28Br2 and a molecular weight of 368.20 g/mol. Its IUPAC name is 1,1-bis(2-bromoethyl)-4-pentylcyclohexane.

Molecular Properties

Compound Name1,1-bis(2-bromoethyl)-4-pentylcyclohexane
PubChem CID158205251
Molecular FormulaC15H28Br2
Molecular Weight368.20 g/mol
Exact Mass366.06
IUPAC Name1,1-bis(2-bromoethyl)-4-pentylcyclohexane
SMILESCCCCCC1CCC(CCBr)(CCBr)CC1
InChIInChI=1S/C15H28Br2/c1-2-3-4-5-14-6-8-15(9-7-14,10-12-16)11-13-17/h14H,2-13H2,1H3
InChIKeyGBKMXPWTPZMLHF-UHFFFAOYSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.20
LogP ≤ 56.31
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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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-bromoethyl)-4-pentylcyclohexane?
The IUPAC name of 1,1-bis(2-bromoethyl)-4-pentylcyclohexane (CID 158205251) is 1,1-bis(2-bromoethyl)-4-pentylcyclohexane.
What is the SMILES notation for 1,1-bis(2-bromoethyl)-4-pentylcyclohexane?
The canonical SMILES for 1,1-bis(2-bromoethyl)-4-pentylcyclohexane is CCCCCC1CCC(CCBr)(CCBr)CC1.
What is the InChIKey of 1,1-bis(2-bromoethyl)-4-pentylcyclohexane?
The InChIKey is GBKMXPWTPZMLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28Br2/c1-2-3-4-5-14-6-8-15(9-7-14,10-12-16)11-13-17/h14H,2-13H2,1H3.
What are the key properties of 1,1-bis(2-bromoethyl)-4-pentylcyclohexane?
1,1-bis(2-bromoethyl)-4-pentylcyclohexane has a molecular weight of 368.20 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-bromoethyl)-4-pentylcyclohexane is sourced from PubChem (CID 158205251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).