1-bromo-2-dodecyl-4-methylcyclohexane

C19H37Br — CID 63472034

IUPAC1-bromo-2-dodecyl-4-methylcyclohexane
SMILESCCCCCCCCCCCCC1CC(C)CCC1Br
InChIInChI=1S/C19H37Br/c1-3-4-5-6-7-8-9-10-11-12-13-18-16-17(2)14-15-19(18)20/h17-19H,3-16H2,1-2H3
InChIKeyNURJKWMIBIQCKI-UHFFFAOYSA-N
MW345.41 g/mol
LogP7.50
Rot. Bonds11

About 1-bromo-2-dodecyl-4-methylcyclohexane

1-bromo-2-dodecyl-4-methylcyclohexane (PubChem CID 63472034) has the molecular formula C19H37Br and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-bromo-2-dodecyl-4-methylcyclohexane.

Molecular Properties

Compound Name1-bromo-2-dodecyl-4-methylcyclohexane
PubChem CID63472034
Molecular FormulaC19H37Br
Molecular Weight345.41 g/mol
Exact Mass344.21
IUPAC Name1-bromo-2-dodecyl-4-methylcyclohexane
SMILESCCCCCCCCCCCCC1CC(C)CCC1Br
InChIInChI=1S/C19H37Br/c1-3-4-5-6-7-8-9-10-11-12-13-18-16-17(2)14-15-19(18)20/h17-19H,3-16H2,1-2H3
InChIKeyNURJKWMIBIQCKI-UHFFFAOYSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.41
LogP ≤ 57.50
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-bromo-4-ethyl-2-pentylcyclohexane
CID 63472989
2-hexyl-4-methylcyclohexan-1-amine
CID 55221311
2-dodecyl-4-methylcyclohexan-1-amine
CID 63403347
1-bromo-2-dodecylcycloheptane
CID 63471441
N,4-dimethyl-2-nonylcyclohexan-1-amine
CID 63403610
N-methyl-1-(4-methyl-2-nonylcyclohexyl)methanamine
CID 81025245
1-methyl-2-pentadecylcyclopropane
CID 54385825
4-bromo-3-heptyloxane
CID 106471599
1-hexyl-2-undecylcyclopropane
CID 58049498
1,2-dioctylcyclopropane
CID 21337627
1-bromo-2-butyl-4-tert-butylcyclohexane
CID 63472618
N-[(2-hexyl-4-methylcyclohexyl)methyl]propan-2-amine
CID 81031373

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-dodecyl-4-methylcyclohexane?
The IUPAC name of 1-bromo-2-dodecyl-4-methylcyclohexane (CID 63472034) is 1-bromo-2-dodecyl-4-methylcyclohexane.
What is the SMILES notation for 1-bromo-2-dodecyl-4-methylcyclohexane?
The canonical SMILES for 1-bromo-2-dodecyl-4-methylcyclohexane is CCCCCCCCCCCCC1CC(C)CCC1Br.
What is the InChIKey of 1-bromo-2-dodecyl-4-methylcyclohexane?
The InChIKey is NURJKWMIBIQCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37Br/c1-3-4-5-6-7-8-9-10-11-12-13-18-16-17(2)14-15-19(18)20/h17-19H,3-16H2,1-2H3.
What are the key properties of 1-bromo-2-dodecyl-4-methylcyclohexane?
1-bromo-2-dodecyl-4-methylcyclohexane has a molecular weight of 345.41 g/mol, XLogP of 7.50, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-dodecyl-4-methylcyclohexane is sourced from PubChem (CID 63472034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).