1-bromo-4,9-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

C16H23Br — CID 58602112

IUPAC1-bromo-4,9-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESCC12CC3C4CC5(C)CC3C(C1)C(Br)(C5)C4C2
InChIInChI=1S/C16H23Br/c1-14-3-9-10-4-15(2)5-11(9)13(7-14)16(17,8-15)12(10)6-14/h9-13H,3-8H2,1-2H3
InChIKeyCAFXRHMXCWPCPI-UHFFFAOYSA-N
MW295.26 g/mol
LogP4.62
Rot. Bonds

About 1-bromo-4,9-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

1-bromo-4,9-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (PubChem CID 58602112) has the molecular formula C16H23Br and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-bromo-4,9-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.

Molecular Properties

Compound Name1-bromo-4,9-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
PubChem CID58602112
Molecular FormulaC16H23Br
Molecular Weight295.26 g/mol
Exact Mass294.10
IUPAC Name1-bromo-4,9-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESCC12CC3C4CC5(C)CC3C(C1)C(Br)(C5)C4C2
InChIInChI=1S/C16H23Br/c1-14-3-9-10-4-15(2)5-11(9)13(7-14)16(17,8-15)12(10)6-14/h9-13H,3-8H2,1-2H3
InChIKeyCAFXRHMXCWPCPI-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 54.62
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-4,9-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The IUPAC name of 1-bromo-4,9-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (CID 58602112) is 1-bromo-4,9-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.
What is the SMILES notation for 1-bromo-4,9-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The canonical SMILES for 1-bromo-4,9-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is CC12CC3C4CC5(C)CC3C(C1)C(Br)(C5)C4C2.
What is the InChIKey of 1-bromo-4,9-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The InChIKey is CAFXRHMXCWPCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br/c1-14-3-9-10-4-15(2)5-11(9)13(7-14)16(17,8-15)12(10)6-14/h9-13H,3-8H2,1-2H3.
What are the key properties of 1-bromo-4,9-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
1-bromo-4,9-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane has a molecular weight of 295.26 g/mol, XLogP of 4.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,9-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is sourced from PubChem (CID 58602112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).