(E)-3-chloro-1-diethoxyphosphorylbut-1-ene

C8H16ClO3P — CID 14111830

IUPAC(E)-3-chloro-1-diethoxyphosphorylbut-1-ene
SMILESCCOP(=O)(/C=C/C(C)Cl)OCC
InChIInChI=1S/C8H16ClO3P/c1-4-11-13(10,12-5-2)7-6-8(3)9/h6-8H,4-5H2,1-3H3/b7-6+
InChIKeyJRVSDONEWXXZGK-VOTSOKGWSA-N
MW226.64 g/mol
LogP3.39
Rot. Bonds6

About (E)-3-chloro-1-diethoxyphosphorylbut-1-ene

(E)-3-chloro-1-diethoxyphosphorylbut-1-ene (PubChem CID 14111830) has the molecular formula C8H16ClO3P and a molecular weight of 226.64 g/mol. Its IUPAC name is (E)-3-chloro-1-diethoxyphosphorylbut-1-ene.

Molecular Properties

Compound Name(E)-3-chloro-1-diethoxyphosphorylbut-1-ene
PubChem CID14111830
Molecular FormulaC8H16ClO3P
Molecular Weight226.64 g/mol
Exact Mass226.05
IUPAC Name(E)-3-chloro-1-diethoxyphosphorylbut-1-ene
SMILESCCOP(=O)(/C=C/C(C)Cl)OCC
InChIInChI=1S/C8H16ClO3P/c1-4-11-13(10,12-5-2)7-6-8(3)9/h6-8H,4-5H2,1-3H3/b7-6+
InChIKeyJRVSDONEWXXZGK-VOTSOKGWSA-N
XLogP3.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.64
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-1-diethoxyphosphorylbut-1-ene?
The IUPAC name of (E)-3-chloro-1-diethoxyphosphorylbut-1-ene (CID 14111830) is (E)-3-chloro-1-diethoxyphosphorylbut-1-ene.
What is the SMILES notation for (E)-3-chloro-1-diethoxyphosphorylbut-1-ene?
The canonical SMILES for (E)-3-chloro-1-diethoxyphosphorylbut-1-ene is CCOP(=O)(/C=C/C(C)Cl)OCC.
What is the InChIKey of (E)-3-chloro-1-diethoxyphosphorylbut-1-ene?
The InChIKey is JRVSDONEWXXZGK-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H16ClO3P/c1-4-11-13(10,12-5-2)7-6-8(3)9/h6-8H,4-5H2,1-3H3/b7-6+.
What are the key properties of (E)-3-chloro-1-diethoxyphosphorylbut-1-ene?
(E)-3-chloro-1-diethoxyphosphorylbut-1-ene has a molecular weight of 226.64 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-1-diethoxyphosphorylbut-1-ene is sourced from PubChem (CID 14111830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).