1-bromo-4-ethyl-2-(2-ethylhexyl)cyclohexane

C16H31Br — CID 63472984

IUPAC1-bromo-4-ethyl-2-(2-ethylhexyl)cyclohexane
SMILESCCCCC(CC)CC1CC(CC)CCC1Br
InChIInChI=1S/C16H31Br/c1-4-7-8-13(5-2)11-15-12-14(6-3)9-10-16(15)17/h13-16H,4-12H2,1-3H3
InChIKeyQEPCPEQQLIINMC-UHFFFAOYSA-N
MW303.33 g/mol
LogP6.18
Rot. Bonds7

About 1-bromo-4-ethyl-2-(2-ethylhexyl)cyclohexane

1-bromo-4-ethyl-2-(2-ethylhexyl)cyclohexane (PubChem CID 63472984) has the molecular formula C16H31Br and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-bromo-4-ethyl-2-(2-ethylhexyl)cyclohexane.

Molecular Properties

Compound Name1-bromo-4-ethyl-2-(2-ethylhexyl)cyclohexane
PubChem CID63472984
Molecular FormulaC16H31Br
Molecular Weight303.33 g/mol
Exact Mass302.16
IUPAC Name1-bromo-4-ethyl-2-(2-ethylhexyl)cyclohexane
SMILESCCCCC(CC)CC1CC(CC)CCC1Br
InChIInChI=1S/C16H31Br/c1-4-7-8-13(5-2)11-15-12-14(6-3)9-10-16(15)17/h13-16H,4-12H2,1-3H3
InChIKeyQEPCPEQQLIINMC-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.33
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethyl-2-(2-ethylhexyl)cyclohexane?
The IUPAC name of 1-bromo-4-ethyl-2-(2-ethylhexyl)cyclohexane (CID 63472984) is 1-bromo-4-ethyl-2-(2-ethylhexyl)cyclohexane.
What is the SMILES notation for 1-bromo-4-ethyl-2-(2-ethylhexyl)cyclohexane?
The canonical SMILES for 1-bromo-4-ethyl-2-(2-ethylhexyl)cyclohexane is CCCCC(CC)CC1CC(CC)CCC1Br.
What is the InChIKey of 1-bromo-4-ethyl-2-(2-ethylhexyl)cyclohexane?
The InChIKey is QEPCPEQQLIINMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31Br/c1-4-7-8-13(5-2)11-15-12-14(6-3)9-10-16(15)17/h13-16H,4-12H2,1-3H3.
What are the key properties of 1-bromo-4-ethyl-2-(2-ethylhexyl)cyclohexane?
1-bromo-4-ethyl-2-(2-ethylhexyl)cyclohexane has a molecular weight of 303.33 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethyl-2-(2-ethylhexyl)cyclohexane is sourced from PubChem (CID 63472984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).