(3E)-3-[bromo(diethoxyphosphoryl)methylidene]-1-deuterioheptane

C12H24BrO3P — CID 11209630

IUPAC(3E)-3-[bromo(diethoxyphosphoryl)methylidene]-1-deuterioheptane
SMILES[2H]CC/C(CCCC)=C(\Br)P(=O)(OCC)OCC
InChIInChI=1S/C12H24BrO3P/c1-5-9-10-11(6-2)12(13)17(14,15-7-3)16-8-4/h5-10H2,1-4H3/b12-11-/i2D
InChIKeyQIVCQTDUQLKPJE-NYFOBMJXSA-N
MW328.21 g/mol
LogP5.46
Rot. Bonds10

About (3E)-3-[bromo(diethoxyphosphoryl)methylidene]-1-deuterioheptane

(3E)-3-[bromo(diethoxyphosphoryl)methylidene]-1-deuterioheptane (PubChem CID 11209630) has the molecular formula C12H24BrO3P and a molecular weight of 328.21 g/mol. Its IUPAC name is (3E)-3-[bromo(diethoxyphosphoryl)methylidene]-1-deuterioheptane.

Molecular Properties

Compound Name(3E)-3-[bromo(diethoxyphosphoryl)methylidene]-1-deuterioheptane
PubChem CID11209630
Molecular FormulaC12H24BrO3P
Molecular Weight328.21 g/mol
Exact Mass327.07
IUPAC Name(3E)-3-[bromo(diethoxyphosphoryl)methylidene]-1-deuterioheptane
SMILES[2H]CC/C(CCCC)=C(\Br)P(=O)(OCC)OCC
InChIInChI=1S/C12H24BrO3P/c1-5-9-10-11(6-2)12(13)17(14,15-7-3)16-8-4/h5-10H2,1-4H3/b12-11-/i2D
InChIKeyQIVCQTDUQLKPJE-NYFOBMJXSA-N
XLogP5.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.21
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-Bromo-2-diethoxyphosphorylethenylidene)cyclohexane
CID 101038231
(3E)-3-[diethoxyphosphoryl(iodo)methylidene]heptane
CID 10499626
(3Z)-3-(diethoxyphosphorylmethylidene)heptane
CID 10562512
(3Z)-1-bromo-3-[bromo(diethoxyphosphoryl)methylidene]heptane
CID 11153980
(3E)-3-[bromo(diethoxyphosphoryl)methylidene]heptane
CID 11438817
4-Diethoxyphosphoryl-2-methylocta-2,3-diene
CID 25215108
5-Diethoxyphosphoryl-3-methylnona-3,4-diene
CID 25215351
Copper(1+);1-diethoxyphosphoryl-2-methylhex-1-ene
CID 134889895
Copper(1+);3-(diethoxyphosphorylmethylidene)heptane
CID 134890014
(2-Bromo-2-diethoxyphosphorylethenylidene)cyclopentane
CID 134894302
[(Z)-1-bromooct-1-enyl]-ethoxy-oxophosphanium
CID 134996460
(Z)-1-bromo-1-diethoxyphosphorylhept-1-ene
CID 12963741

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[bromo(diethoxyphosphoryl)methylidene]-1-deuterioheptane?
The IUPAC name of (3E)-3-[bromo(diethoxyphosphoryl)methylidene]-1-deuterioheptane (CID 11209630) is (3E)-3-[bromo(diethoxyphosphoryl)methylidene]-1-deuterioheptane.
What is the SMILES notation for (3E)-3-[bromo(diethoxyphosphoryl)methylidene]-1-deuterioheptane?
The canonical SMILES for (3E)-3-[bromo(diethoxyphosphoryl)methylidene]-1-deuterioheptane is [2H]CC/C(CCCC)=C(\Br)P(=O)(OCC)OCC.
What is the InChIKey of (3E)-3-[bromo(diethoxyphosphoryl)methylidene]-1-deuterioheptane?
The InChIKey is QIVCQTDUQLKPJE-NYFOBMJXSA-N. The full InChI is InChI=1S/C12H24BrO3P/c1-5-9-10-11(6-2)12(13)17(14,15-7-3)16-8-4/h5-10H2,1-4H3/b12-11-/i2D.
What are the key properties of (3E)-3-[bromo(diethoxyphosphoryl)methylidene]-1-deuterioheptane?
(3E)-3-[bromo(diethoxyphosphoryl)methylidene]-1-deuterioheptane has a molecular weight of 328.21 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[bromo(diethoxyphosphoryl)methylidene]-1-deuterioheptane is sourced from PubChem (CID 11209630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).