3,11,14,16-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol

C20H16Br4O2 — CID 10555670

IUPAC3,11,14,16-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol
SMILESOC12C3C4C5C6C3C3(Br)C1C1C7C3C6(O)C3(Br)C5C5C4C2(Br)C1C5(Br)C73
InChIInChI=1S/C20H16Br4O2/c21-15-9-5-1-2-6(9)18(24)12(15)4-3-11(15)17(5,23)19(25)7(1)10-8(2)20(18,26)14(4)16(10,22)13(3)19/h1-14,25-26H
InChIKeyVEPQQWVGLKYXMW-UHFFFAOYSA-N
MW607.96 g/mol
LogP2.76
Rot. Bonds

About 3,11,14,16-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol

3,11,14,16-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol (PubChem CID 10555670) has the molecular formula C20H16Br4O2 and a molecular weight of 607.96 g/mol. Its IUPAC name is 3,11,14,16-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol.

Molecular Properties

Compound Name3,11,14,16-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol
PubChem CID10555670
Molecular FormulaC20H16Br4O2
Molecular Weight607.96 g/mol
Exact Mass603.79
IUPAC Name3,11,14,16-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol
SMILESOC12C3C4C5C6C3C3(Br)C1C1C7C3C6(O)C3(Br)C5C5C4C2(Br)C1C5(Br)C73
InChIInChI=1S/C20H16Br4O2/c21-15-9-5-1-2-6(9)18(24)12(15)4-3-11(15)17(5,23)19(25)7(1)10-8(2)20(18,26)14(4)16(10,22)13(3)19/h1-14,25-26H
InChIKeyVEPQQWVGLKYXMW-UHFFFAOYSA-N
XLogP2.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.96
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3,11,14,16-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,11,14,16-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol?
The IUPAC name of 3,11,14,16-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol (CID 10555670) is 3,11,14,16-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol.
What is the SMILES notation for 3,11,14,16-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol?
The canonical SMILES for 3,11,14,16-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol is OC12C3C4C5C6C3C3(Br)C1C1C7C3C6(O)C3(Br)C5C5C4C2(Br)C1C5(Br)C73.
What is the InChIKey of 3,11,14,16-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol?
The InChIKey is VEPQQWVGLKYXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br4O2/c21-15-9-5-1-2-6(9)18(24)12(15)4-3-11(15)17(5,23)19(25)7(1)10-8(2)20(18,26)14(4)16(10,22)13(3)19/h1-14,25-26H.
What are the key properties of 3,11,14,16-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol?
3,11,14,16-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol has a molecular weight of 607.96 g/mol, XLogP of 2.76, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11,14,16-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol is sourced from PubChem (CID 10555670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).