(1Z)-1,2-dichloro-3-diethoxyphosphorylbuta-1,3-diene

C8H13Cl2O3P — CID 12691473

IUPAC(1Z)-1,2-dichloro-3-diethoxyphosphorylbuta-1,3-diene
SMILESC=C(/C(Cl)=C/Cl)P(=O)(OCC)OCC
InChIInChI=1S/C8H13Cl2O3P/c1-4-12-14(11,13-5-2)7(3)8(10)6-9/h6H,3-5H2,1-2H3/b8-6-
InChIKeyQWKAGVSJGTUEEQ-VURMDHGXSA-N
MW259.07 g/mol
LogP4.09
Rot. Bonds6

About (1Z)-1,2-dichloro-3-diethoxyphosphorylbuta-1,3-diene

(1Z)-1,2-dichloro-3-diethoxyphosphorylbuta-1,3-diene (PubChem CID 12691473) has the molecular formula C8H13Cl2O3P and a molecular weight of 259.07 g/mol. Its IUPAC name is (1Z)-1,2-dichloro-3-diethoxyphosphorylbuta-1,3-diene.

Molecular Properties

Compound Name(1Z)-1,2-dichloro-3-diethoxyphosphorylbuta-1,3-diene
PubChem CID12691473
Molecular FormulaC8H13Cl2O3P
Molecular Weight259.07 g/mol
Exact Mass258.00
IUPAC Name(1Z)-1,2-dichloro-3-diethoxyphosphorylbuta-1,3-diene
SMILESC=C(/C(Cl)=C/Cl)P(=O)(OCC)OCC
InChIInChI=1S/C8H13Cl2O3P/c1-4-12-14(11,13-5-2)7(3)8(10)6-9/h6H,3-5H2,1-2H3/b8-6-
InChIKeyQWKAGVSJGTUEEQ-VURMDHGXSA-N
XLogP4.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-chloroethyl) prop-1-en-2-ylphosphonate
CID 21426241
(Z)-1,2-dichloro-1-diethoxyphosphorylethene
CID 12525125
(E)-1,2-dichloro-1-diethoxyphosphorylethene
CID 12525126
1-[[(E)-1,2-dichloroethenyl]-propoxyphosphoryl]oxypropane
CID 135080737
2-[[(E)-1,2-dichloroethenyl]-propan-2-yloxyphosphoryl]oxypropane
CID 135080812
Phosphonic acid,2-dichlor-1-(dichloromethyl)ethyl]-, diethyl ester
CID 329084
1-[[(Z)-1,2-dichloroethenyl]-propoxyphosphoryl]oxypropane
CID 13501747
2-[[(Z)-1,2-dichloroethenyl]-propan-2-yloxyphosphoryl]oxypropane
CID 13501748
1-[butoxy-[(Z)-1,2-dichloroethenyl]phosphoryl]oxybutane
CID 13501749
4-Chloro-1-diethoxyphosphorylbuta-1,2-diene
CID 134836676
1-[butoxy-[(E)-1,2-dichloroethenyl]phosphoryl]oxybutane
CID 135003535
2-Chloro-3-diethoxyphosphorylbuta-1,3-diene
CID 12506595

Frequently Asked Questions

What is the IUPAC name of (1Z)-1,2-dichloro-3-diethoxyphosphorylbuta-1,3-diene?
The IUPAC name of (1Z)-1,2-dichloro-3-diethoxyphosphorylbuta-1,3-diene (CID 12691473) is (1Z)-1,2-dichloro-3-diethoxyphosphorylbuta-1,3-diene.
What is the SMILES notation for (1Z)-1,2-dichloro-3-diethoxyphosphorylbuta-1,3-diene?
The canonical SMILES for (1Z)-1,2-dichloro-3-diethoxyphosphorylbuta-1,3-diene is C=C(/C(Cl)=C/Cl)P(=O)(OCC)OCC.
What is the InChIKey of (1Z)-1,2-dichloro-3-diethoxyphosphorylbuta-1,3-diene?
The InChIKey is QWKAGVSJGTUEEQ-VURMDHGXSA-N. The full InChI is InChI=1S/C8H13Cl2O3P/c1-4-12-14(11,13-5-2)7(3)8(10)6-9/h6H,3-5H2,1-2H3/b8-6-.
What are the key properties of (1Z)-1,2-dichloro-3-diethoxyphosphorylbuta-1,3-diene?
(1Z)-1,2-dichloro-3-diethoxyphosphorylbuta-1,3-diene has a molecular weight of 259.07 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1,2-dichloro-3-diethoxyphosphorylbuta-1,3-diene is sourced from PubChem (CID 12691473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).