(Z)-1-bromo-2-diethoxyphosphoryloct-1-ene

C12H24BrO3P — CID 177498993

IUPAC(Z)-1-bromo-2-diethoxyphosphoryloct-1-ene
SMILESCCCCCC/C(=C/Br)P(=O)(OCC)OCC
InChIInChI=1S/C12H24BrO3P/c1-4-7-8-9-10-12(11-13)17(14,15-5-2)16-6-3/h11H,4-10H2,1-3H3/b12-11-
InChIKeyWJANMRKKBNAVMZ-QXMHVHEDSA-N
MW327.20 g/mol
LogP5.46
Rot. Bonds10

About (Z)-1-bromo-2-diethoxyphosphoryloct-1-ene

(Z)-1-bromo-2-diethoxyphosphoryloct-1-ene (PubChem CID 177498993) has the molecular formula C12H24BrO3P and a molecular weight of 327.20 g/mol. Its IUPAC name is (Z)-1-bromo-2-diethoxyphosphoryloct-1-ene.

Molecular Properties

Compound Name(Z)-1-bromo-2-diethoxyphosphoryloct-1-ene
PubChem CID177498993
Molecular FormulaC12H24BrO3P
Molecular Weight327.20 g/mol
Exact Mass326.06
IUPAC Name(Z)-1-bromo-2-diethoxyphosphoryloct-1-ene
SMILESCCCCCC/C(=C/Br)P(=O)(OCC)OCC
InChIInChI=1S/C12H24BrO3P/c1-4-7-8-9-10-12(11-13)17(14,15-5-2)16-6-3/h11H,4-10H2,1-3H3/b12-11-
InChIKeyWJANMRKKBNAVMZ-QXMHVHEDSA-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 ≤ 500327.20
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 1-octen-2-yl-phosphonate
CID 10857821
(3Z)-1-bromo-3-[bromo(diethoxyphosphoryl)methylidene]heptane
CID 11153980
(3E)-3-[bromo(diethoxyphosphoryl)methylidene]heptane
CID 11438817
Butoxy-dec-1-en-2-yl-oxophosphanium
CID 134933792
Dec-1-en-2-yl-ethoxy-oxophosphanium
CID 134992985
[(Z)-1-bromooct-1-enyl]-ethoxy-oxophosphanium
CID 134996460
6-Bromo-6-diethoxyphosphorylhex-1-ene
CID 10990199
(Z)-1-bromo-1-diethoxyphosphorylhept-1-ene
CID 12963741
(E)-1-bromo-1-diethoxyphosphorylhept-1-ene
CID 12963742
(E)-1-bromo-1-diethoxyphosphoryl-2-methylhex-1-ene
CID 10495361
(3E)-3-[bromo(diethoxyphosphoryl)methylidene]-1-deuterioheptane
CID 11209630
(1Z)-1-bromo-1-diethoxyphosphorylhexa-1,5-diene
CID 11738036

Frequently Asked Questions

What is the IUPAC name of (Z)-1-bromo-2-diethoxyphosphoryloct-1-ene?
The IUPAC name of (Z)-1-bromo-2-diethoxyphosphoryloct-1-ene (CID 177498993) is (Z)-1-bromo-2-diethoxyphosphoryloct-1-ene.
What is the SMILES notation for (Z)-1-bromo-2-diethoxyphosphoryloct-1-ene?
The canonical SMILES for (Z)-1-bromo-2-diethoxyphosphoryloct-1-ene is CCCCCC/C(=C/Br)P(=O)(OCC)OCC.
What is the InChIKey of (Z)-1-bromo-2-diethoxyphosphoryloct-1-ene?
The InChIKey is WJANMRKKBNAVMZ-QXMHVHEDSA-N. The full InChI is InChI=1S/C12H24BrO3P/c1-4-7-8-9-10-12(11-13)17(14,15-5-2)16-6-3/h11H,4-10H2,1-3H3/b12-11-.
What are the key properties of (Z)-1-bromo-2-diethoxyphosphoryloct-1-ene?
(Z)-1-bromo-2-diethoxyphosphoryloct-1-ene has a molecular weight of 327.20 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 (Z)-1-bromo-2-diethoxyphosphoryloct-1-ene is sourced from PubChem (CID 177498993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).