(2-bromo-2-diethoxyphosphorylethenylidene)cyclohexane

C12H20BrO3P — CID 101038231

IUPAC(2-bromo-2-diethoxyphosphorylethenylidene)cyclohexane
SMILESCCOP(=O)(OCC)C(Br)=C=C1CCCCC1
InChIInChI=1S/C12H20BrO3P/c1-3-15-17(14,16-4-2)12(13)10-11-8-6-5-7-9-11/h3-9H2,1-2H3
InChIKeyOJHLQXMIRPHXGT-UHFFFAOYSA-N
MW323.17 g/mol
LogP4.98
Rot. Bonds5

About (2-bromo-2-diethoxyphosphorylethenylidene)cyclohexane

(2-bromo-2-diethoxyphosphorylethenylidene)cyclohexane (PubChem CID 101038231) has the molecular formula C12H20BrO3P and a molecular weight of 323.17 g/mol. Its IUPAC name is (2-bromo-2-diethoxyphosphorylethenylidene)cyclohexane.

Molecular Properties

Compound Name(2-bromo-2-diethoxyphosphorylethenylidene)cyclohexane
PubChem CID101038231
Molecular FormulaC12H20BrO3P
Molecular Weight323.17 g/mol
Exact Mass322.03
IUPAC Name(2-bromo-2-diethoxyphosphorylethenylidene)cyclohexane
SMILESCCOP(=O)(OCC)C(Br)=C=C1CCCCC1
InChIInChI=1S/C12H20BrO3P/c1-3-15-17(14,16-4-2)12(13)10-11-8-6-5-7-9-11/h3-9H2,1-2H3
InChIKeyOJHLQXMIRPHXGT-UHFFFAOYSA-N
XLogP4.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-2-diethoxyphosphorylethenylidene)cyclohexane?
The IUPAC name of (2-bromo-2-diethoxyphosphorylethenylidene)cyclohexane (CID 101038231) is (2-bromo-2-diethoxyphosphorylethenylidene)cyclohexane.
What is the SMILES notation for (2-bromo-2-diethoxyphosphorylethenylidene)cyclohexane?
The canonical SMILES for (2-bromo-2-diethoxyphosphorylethenylidene)cyclohexane is CCOP(=O)(OCC)C(Br)=C=C1CCCCC1.
What is the InChIKey of (2-bromo-2-diethoxyphosphorylethenylidene)cyclohexane?
The InChIKey is OJHLQXMIRPHXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrO3P/c1-3-15-17(14,16-4-2)12(13)10-11-8-6-5-7-9-11/h3-9H2,1-2H3.
What are the key properties of (2-bromo-2-diethoxyphosphorylethenylidene)cyclohexane?
(2-bromo-2-diethoxyphosphorylethenylidene)cyclohexane has a molecular weight of 323.17 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2-diethoxyphosphorylethenylidene)cyclohexane is sourced from PubChem (CID 101038231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).