1-bromo-2-dodecylcycloheptane

C19H37Br — CID 63471441

IUPAC1-bromo-2-dodecylcycloheptane
SMILESCCCCCCCCCCCCC1CCCCCC1Br
InChIInChI=1S/C19H37Br/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-19(18)20/h18-19H,2-17H2,1H3
InChIKeyLOGWIJDQAIMEQH-UHFFFAOYSA-N
MW345.41 g/mol
LogP7.64
Rot. Bonds11

About 1-bromo-2-dodecylcycloheptane

1-bromo-2-dodecylcycloheptane (PubChem CID 63471441) has the molecular formula C19H37Br and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-bromo-2-dodecylcycloheptane.

Molecular Properties

Compound Name1-bromo-2-dodecylcycloheptane
PubChem CID63471441
Molecular FormulaC19H37Br
Molecular Weight345.41 g/mol
Exact Mass344.21
IUPAC Name1-bromo-2-dodecylcycloheptane
SMILESCCCCCCCCCCCCC1CCCCCC1Br
InChIInChI=1S/C19H37Br/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-19(18)20/h18-19H,2-17H2,1H3
InChIKeyLOGWIJDQAIMEQH-UHFFFAOYSA-N
XLogP7.64
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 ≤ 57.64
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-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
1-heptyl-2-pentylcyclopentane
CID 102061725
1-decyl-2-methylcyclohexane
CID 123746851
2-dodecylcyclohexan-1-amine
CID 63400047
2-heptylcyclohexan-1-amine
CID 23132318
1-bromo-2-dodecyl-4-methylcyclohexane
CID 63472034
1-(2-hexylcycloheptyl)-N-methylmethanamine
CID 81025973
4-bromo-3-heptyloxane
CID 106471599
trans-(1S,2S)-1-ethyl-2-heptylcyclopentane
CID 175197427
2-pentylcyclohexan-1-amine
CID 23132313
octylcyclotetradecane
CID 175261841

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-dodecylcycloheptane?
The IUPAC name of 1-bromo-2-dodecylcycloheptane (CID 63471441) is 1-bromo-2-dodecylcycloheptane.
What is the SMILES notation for 1-bromo-2-dodecylcycloheptane?
The canonical SMILES for 1-bromo-2-dodecylcycloheptane is CCCCCCCCCCCCC1CCCCCC1Br.
What is the InChIKey of 1-bromo-2-dodecylcycloheptane?
The InChIKey is LOGWIJDQAIMEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37Br/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-19(18)20/h18-19H,2-17H2,1H3.
What are the key properties of 1-bromo-2-dodecylcycloheptane?
1-bromo-2-dodecylcycloheptane has a molecular weight of 345.41 g/mol, XLogP of 7.64, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-dodecylcycloheptane is sourced from PubChem (CID 63471441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).