(3Z)-1-bromo-3-[bromo(diethoxyphosphoryl)methylidene]heptane

C12H23Br2O3P — CID 11153980

IUPAC(3Z)-1-bromo-3-[bromo(diethoxyphosphoryl)methylidene]heptane
SMILESCCCC/C(CCBr)=C(/Br)P(=O)(OCC)OCC
InChIInChI=1S/C12H23Br2O3P/c1-4-7-8-11(9-10-13)12(14)18(15,16-5-2)17-6-3/h4-10H2,1-3H3/b12-11+
InChIKeyMMGPHTJJMGEZFN-VAWYXSNFSA-N
MW406.10 g/mol
LogP5.83
Rot. Bonds10

About (3Z)-1-bromo-3-[bromo(diethoxyphosphoryl)methylidene]heptane

(3Z)-1-bromo-3-[bromo(diethoxyphosphoryl)methylidene]heptane (PubChem CID 11153980) has the molecular formula C12H23Br2O3P and a molecular weight of 406.10 g/mol. Its IUPAC name is (3Z)-1-bromo-3-[bromo(diethoxyphosphoryl)methylidene]heptane.

Molecular Properties

Compound Name(3Z)-1-bromo-3-[bromo(diethoxyphosphoryl)methylidene]heptane
PubChem CID11153980
Molecular FormulaC12H23Br2O3P
Molecular Weight406.10 g/mol
Exact Mass403.98
IUPAC Name(3Z)-1-bromo-3-[bromo(diethoxyphosphoryl)methylidene]heptane
SMILESCCCC/C(CCBr)=C(/Br)P(=O)(OCC)OCC
InChIInChI=1S/C12H23Br2O3P/c1-4-7-8-11(9-10-13)12(14)18(15,16-5-2)17-6-3/h4-10H2,1-3H3/b12-11+
InChIKeyMMGPHTJJMGEZFN-VAWYXSNFSA-N
XLogP5.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.10
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-Bromo-2-diethoxyphosphorylethenylidene)cyclohexane
CID 101038231
(3E)-3-[bromo(diethoxyphosphoryl)methylidene]heptane
CID 11438817
(E)-1-bromo-1-diethoxyphosphoryl-2-methylhex-1-ene
CID 10495361
(3E)-3-[bromo(diethoxyphosphoryl)methylidene]-1-deuterioheptane
CID 11209630
(Z)-1-bromo-2-diethoxyphosphoryloct-1-ene
CID 177498993

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-bromo-3-[bromo(diethoxyphosphoryl)methylidene]heptane?
The IUPAC name of (3Z)-1-bromo-3-[bromo(diethoxyphosphoryl)methylidene]heptane (CID 11153980) is (3Z)-1-bromo-3-[bromo(diethoxyphosphoryl)methylidene]heptane.
What is the SMILES notation for (3Z)-1-bromo-3-[bromo(diethoxyphosphoryl)methylidene]heptane?
The canonical SMILES for (3Z)-1-bromo-3-[bromo(diethoxyphosphoryl)methylidene]heptane is CCCC/C(CCBr)=C(/Br)P(=O)(OCC)OCC.
What is the InChIKey of (3Z)-1-bromo-3-[bromo(diethoxyphosphoryl)methylidene]heptane?
The InChIKey is MMGPHTJJMGEZFN-VAWYXSNFSA-N. The full InChI is InChI=1S/C12H23Br2O3P/c1-4-7-8-11(9-10-13)12(14)18(15,16-5-2)17-6-3/h4-10H2,1-3H3/b12-11+.
What are the key properties of (3Z)-1-bromo-3-[bromo(diethoxyphosphoryl)methylidene]heptane?
(3Z)-1-bromo-3-[bromo(diethoxyphosphoryl)methylidene]heptane has a molecular weight of 406.10 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-bromo-3-[bromo(diethoxyphosphoryl)methylidene]heptane is sourced from PubChem (CID 11153980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).