5,13-dibromo-9-oxatricyclo[9.4.0.02,7]pentadecane

C14H22Br2O — CID 140539382

IUPAC5,13-dibromo-9-oxatricyclo[9.4.0.02,7]pentadecane
SMILESBrC1CCC2C(COCC3CC(Br)CCC32)C1
InChIInChI=1S/C14H22Br2O/c15-11-1-3-13-9(5-11)7-17-8-10-6-12(16)2-4-14(10)13/h9-14H,1-8H2
InChIKeyYSXRERKZRKITNV-UHFFFAOYSA-N
MW366.14 g/mol
LogP4.38
Rot. Bonds

About 5,13-dibromo-9-oxatricyclo[9.4.0.02,7]pentadecane

5,13-dibromo-9-oxatricyclo[9.4.0.02,7]pentadecane (PubChem CID 140539382) has the molecular formula C14H22Br2O and a molecular weight of 366.14 g/mol. Its IUPAC name is 5,13-dibromo-9-oxatricyclo[9.4.0.02,7]pentadecane.

Molecular Properties

Compound Name5,13-dibromo-9-oxatricyclo[9.4.0.02,7]pentadecane
PubChem CID140539382
Molecular FormulaC14H22Br2O
Molecular Weight366.14 g/mol
Exact Mass364.00
IUPAC Name5,13-dibromo-9-oxatricyclo[9.4.0.02,7]pentadecane
SMILESBrC1CCC2C(COCC3CC(Br)CCC32)C1
InChIInChI=1S/C14H22Br2O/c15-11-1-3-13-9(5-11)7-17-8-10-6-12(16)2-4-14(10)13/h9-14H,1-8H2
InChIKeyYSXRERKZRKITNV-UHFFFAOYSA-N
XLogP4.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.14
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5,13-dibromo-9-oxatricyclo[9.4.0.02,7]pentadecane?
The IUPAC name of 5,13-dibromo-9-oxatricyclo[9.4.0.02,7]pentadecane (CID 140539382) is 5,13-dibromo-9-oxatricyclo[9.4.0.02,7]pentadecane.
What is the SMILES notation for 5,13-dibromo-9-oxatricyclo[9.4.0.02,7]pentadecane?
The canonical SMILES for 5,13-dibromo-9-oxatricyclo[9.4.0.02,7]pentadecane is BrC1CCC2C(COCC3CC(Br)CCC32)C1.
What is the InChIKey of 5,13-dibromo-9-oxatricyclo[9.4.0.02,7]pentadecane?
The InChIKey is YSXRERKZRKITNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Br2O/c15-11-1-3-13-9(5-11)7-17-8-10-6-12(16)2-4-14(10)13/h9-14H,1-8H2.
What are the key properties of 5,13-dibromo-9-oxatricyclo[9.4.0.02,7]pentadecane?
5,13-dibromo-9-oxatricyclo[9.4.0.02,7]pentadecane has a molecular weight of 366.14 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-dibromo-9-oxatricyclo[9.4.0.02,7]pentadecane is sourced from PubChem (CID 140539382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).