(2E,5Z,8Z)-4,7-dibromo-2-hydroxy-4,7-dimethylcyclonona-2,5,8-trien-1-one

C11H12Br2O2 — CID 143697359

IUPAC(2E,5Z,8Z)-4,7-dibromo-2-hydroxy-4,7-dimethylcyclonona-2,5,8-trien-1-one
SMILESCC1(Br)/C=C\C(=O)/C(O)=C\C(C)(Br)/C=C\1
InChIInChI=1S/C11H12Br2O2/c1-10(12)4-3-8(14)9(15)7-11(2,13)6-5-10/h3-7,15H,1-2H3/b4-3-,6-5-,9-7+
InChIKeyCFCSAFOXVRUGOT-XMOCOHJPSA-N
MW336.02 g/mol
LogP3.43
Rot. Bonds

About (2E,5Z,8Z)-4,7-dibromo-2-hydroxy-4,7-dimethylcyclonona-2,5,8-trien-1-one

(2E,5Z,8Z)-4,7-dibromo-2-hydroxy-4,7-dimethylcyclonona-2,5,8-trien-1-one (PubChem CID 143697359) has the molecular formula C11H12Br2O2 and a molecular weight of 336.02 g/mol. Its IUPAC name is (2E,5Z,8Z)-4,7-dibromo-2-hydroxy-4,7-dimethylcyclonona-2,5,8-trien-1-one.

Molecular Properties

Compound Name(2E,5Z,8Z)-4,7-dibromo-2-hydroxy-4,7-dimethylcyclonona-2,5,8-trien-1-one
PubChem CID143697359
Molecular FormulaC11H12Br2O2
Molecular Weight336.02 g/mol
Exact Mass333.92
IUPAC Name(2E,5Z,8Z)-4,7-dibromo-2-hydroxy-4,7-dimethylcyclonona-2,5,8-trien-1-one
SMILESCC1(Br)/C=C\C(=O)/C(O)=C\C(C)(Br)/C=C\1
InChIInChI=1S/C11H12Br2O2/c1-10(12)4-3-8(14)9(15)7-11(2,13)6-5-10/h3-7,15H,1-2H3/b4-3-,6-5-,9-7+
InChIKeyCFCSAFOXVRUGOT-XMOCOHJPSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.02
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z,8Z)-4,7-dibromo-2-hydroxy-4,7-dimethylcyclonona-2,5,8-trien-1-one?
The IUPAC name of (2E,5Z,8Z)-4,7-dibromo-2-hydroxy-4,7-dimethylcyclonona-2,5,8-trien-1-one (CID 143697359) is (2E,5Z,8Z)-4,7-dibromo-2-hydroxy-4,7-dimethylcyclonona-2,5,8-trien-1-one.
What is the SMILES notation for (2E,5Z,8Z)-4,7-dibromo-2-hydroxy-4,7-dimethylcyclonona-2,5,8-trien-1-one?
The canonical SMILES for (2E,5Z,8Z)-4,7-dibromo-2-hydroxy-4,7-dimethylcyclonona-2,5,8-trien-1-one is CC1(Br)/C=C\C(=O)/C(O)=C\C(C)(Br)/C=C\1.
What is the InChIKey of (2E,5Z,8Z)-4,7-dibromo-2-hydroxy-4,7-dimethylcyclonona-2,5,8-trien-1-one?
The InChIKey is CFCSAFOXVRUGOT-XMOCOHJPSA-N. The full InChI is InChI=1S/C11H12Br2O2/c1-10(12)4-3-8(14)9(15)7-11(2,13)6-5-10/h3-7,15H,1-2H3/b4-3-,6-5-,9-7+.
What are the key properties of (2E,5Z,8Z)-4,7-dibromo-2-hydroxy-4,7-dimethylcyclonona-2,5,8-trien-1-one?
(2E,5Z,8Z)-4,7-dibromo-2-hydroxy-4,7-dimethylcyclonona-2,5,8-trien-1-one has a molecular weight of 336.02 g/mol, XLogP of 3.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z,8Z)-4,7-dibromo-2-hydroxy-4,7-dimethylcyclonona-2,5,8-trien-1-one is sourced from PubChem (CID 143697359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).