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

C12H21Cl2O3P — CID 12691479

IUPAC(1Z)-1,2-dichloro-3-dibutoxyphosphorylbuta-1,3-diene
SMILESC=C(/C(Cl)=C/Cl)P(=O)(OCCCC)OCCCC
InChIInChI=1S/C12H21Cl2O3P/c1-4-6-8-16-18(15,17-9-7-5-2)11(3)12(14)10-13/h10H,3-9H2,1-2H3/b12-10-
InChIKeySTKQDRZDTQDYLZ-BENRWUELSA-N
MW315.18 g/mol
LogP5.65
Rot. Bonds10

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

(1Z)-1,2-dichloro-3-dibutoxyphosphorylbuta-1,3-diene (PubChem CID 12691479) has the molecular formula C12H21Cl2O3P and a molecular weight of 315.18 g/mol. Its IUPAC name is (1Z)-1,2-dichloro-3-dibutoxyphosphorylbuta-1,3-diene.

Molecular Properties

Compound Name(1Z)-1,2-dichloro-3-dibutoxyphosphorylbuta-1,3-diene
PubChem CID12691479
Molecular FormulaC12H21Cl2O3P
Molecular Weight315.18 g/mol
Exact Mass314.06
IUPAC Name(1Z)-1,2-dichloro-3-dibutoxyphosphorylbuta-1,3-diene
SMILESC=C(/C(Cl)=C/Cl)P(=O)(OCCCC)OCCCC
InChIInChI=1S/C12H21Cl2O3P/c1-4-6-8-16-18(15,17-9-7-5-2)11(3)12(14)10-13/h10H,3-9H2,1-2H3/b12-10-
InChIKeySTKQDRZDTQDYLZ-BENRWUELSA-N
XLogP5.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.18
LogP ≤ 55.65
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[[(E)-1,2-dichloroethenyl]-propoxyphosphoryl]oxypropane
CID 135080737
1-[[(Z)-1,2-dichloroethenyl]-propoxyphosphoryl]oxypropane
CID 13501747
1-[butoxy-[(Z)-1,2-dichloroethenyl]phosphoryl]oxybutane
CID 13501749
Dibutyl 1,2-dichloroethenyl phosphate
CID 54562823
1-[butoxy-[(Z)-2-chloroethenyl]phosphoryl]oxybutane
CID 134992889
1-[butoxy-[(E)-1,2-dichloroethenyl]phosphoryl]oxybutane
CID 135003535
1-[[(E)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane
CID 135004675
1-[[(Z)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane
CID 135004805
1-[[(E)-1,2-dichloroethenyl]-(3-methylbutoxy)phosphoryl]oxy-3-methylbutane
CID 176428055
2-Chloro-3-diethoxyphosphorylbuta-1,3-diene
CID 12506595
2-Chloro-3-dipropoxyphosphorylbuta-1,3-diene
CID 12506596
1,2-Dichloro-3-dimethoxyphosphorylbuta-1,3-diene
CID 85443400

Frequently Asked Questions

What is the IUPAC name of (1Z)-1,2-dichloro-3-dibutoxyphosphorylbuta-1,3-diene?
The IUPAC name of (1Z)-1,2-dichloro-3-dibutoxyphosphorylbuta-1,3-diene (CID 12691479) is (1Z)-1,2-dichloro-3-dibutoxyphosphorylbuta-1,3-diene.
What is the SMILES notation for (1Z)-1,2-dichloro-3-dibutoxyphosphorylbuta-1,3-diene?
The canonical SMILES for (1Z)-1,2-dichloro-3-dibutoxyphosphorylbuta-1,3-diene is C=C(/C(Cl)=C/Cl)P(=O)(OCCCC)OCCCC.
What is the InChIKey of (1Z)-1,2-dichloro-3-dibutoxyphosphorylbuta-1,3-diene?
The InChIKey is STKQDRZDTQDYLZ-BENRWUELSA-N. The full InChI is InChI=1S/C12H21Cl2O3P/c1-4-6-8-16-18(15,17-9-7-5-2)11(3)12(14)10-13/h10H,3-9H2,1-2H3/b12-10-.
What are the key properties of (1Z)-1,2-dichloro-3-dibutoxyphosphorylbuta-1,3-diene?
(1Z)-1,2-dichloro-3-dibutoxyphosphorylbuta-1,3-diene has a molecular weight of 315.18 g/mol, XLogP of 5.65, 10 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-dibutoxyphosphorylbuta-1,3-diene is sourced from PubChem (CID 12691479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).