(7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate

C13H14Br2O2 — CID 3094612

IUPAC(7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate
SMILESCC(=O)OC12C(Br)C3C4CC5C3C1C(Br)C5C42
InChIInChI=1S/C13H14Br2O2/c1-3(16)17-13-9-5-2-4-6(7(5)12(13)15)10(13)11(14)8(4)9/h4-12H,2H2,1H3
InChIKeyOWYYCXRWCMJAHL-UHFFFAOYSA-N
MW362.06 g/mol
LogP2.59
Rot. Bonds1

About (7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate

(7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate (PubChem CID 3094612) has the molecular formula C13H14Br2O2 and a molecular weight of 362.06 g/mol. Its IUPAC name is (7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate.

Molecular Properties

Compound Name(7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate
PubChem CID3094612
Molecular FormulaC13H14Br2O2
Molecular Weight362.06 g/mol
Exact Mass359.94
IUPAC Name(7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate
SMILESCC(=O)OC12C(Br)C3C4CC5C3C1C(Br)C5C42
InChIInChI=1S/C13H14Br2O2/c1-3(16)17-13-9-5-2-4-6(7(5)12(13)15)10(13)11(14)8(4)9/h4-12H,2H2,1H3
InChIKeyOWYYCXRWCMJAHL-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.06
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate?
The IUPAC name of (7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate (CID 3094612) is (7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate.
What is the SMILES notation for (7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate?
The canonical SMILES for (7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate is CC(=O)OC12C(Br)C3C4CC5C3C1C(Br)C5C42.
What is the InChIKey of (7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate?
The InChIKey is OWYYCXRWCMJAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2O2/c1-3(16)17-13-9-5-2-4-6(7(5)12(13)15)10(13)11(14)8(4)9/h4-12H,2H2,1H3.
What are the key properties of (7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate?
(7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate has a molecular weight of 362.06 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate is sourced from PubChem (CID 3094612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).