1-[butoxy-[(E)-1,2-dichloroethenyl]phosphoryl]oxybutane

C10H19Cl2O3P — CID 135003535

IUPAC1-[butoxy-[(E)-1,2-dichloroethenyl]phosphoryl]oxybutane
SMILESCCCCOP(=O)(OCCCC)/C(Cl)=C\Cl
InChIInChI=1S/C10H19Cl2O3P/c1-3-5-7-14-16(13,10(12)9-11)15-8-6-4-2/h9H,3-8H2,1-2H3/b10-9-
InChIKeyAMRNANFNKILRLI-KTKRTIGZSA-N
MW289.14 g/mol
LogP5.09
Rot. Bonds9

About 1-[butoxy-[(E)-1,2-dichloroethenyl]phosphoryl]oxybutane

1-[butoxy-[(E)-1,2-dichloroethenyl]phosphoryl]oxybutane (PubChem CID 135003535) has the molecular formula C10H19Cl2O3P and a molecular weight of 289.14 g/mol. Its IUPAC name is 1-[butoxy-[(E)-1,2-dichloroethenyl]phosphoryl]oxybutane.

Molecular Properties

Compound Name1-[butoxy-[(E)-1,2-dichloroethenyl]phosphoryl]oxybutane
PubChem CID135003535
Molecular FormulaC10H19Cl2O3P
Molecular Weight289.14 g/mol
Exact Mass288.04
IUPAC Name1-[butoxy-[(E)-1,2-dichloroethenyl]phosphoryl]oxybutane
SMILESCCCCOP(=O)(OCCCC)/C(Cl)=C\Cl
InChIInChI=1S/C10H19Cl2O3P/c1-3-5-7-14-16(13,10(12)9-11)15-8-6-4-2/h9H,3-8H2,1-2H3/b10-9-
InChIKeyAMRNANFNKILRLI-KTKRTIGZSA-N
XLogP5.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.14
LogP ≤ 55.09
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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Frequently Asked Questions

What is the IUPAC name of 1-[butoxy-[(E)-1,2-dichloroethenyl]phosphoryl]oxybutane?
The IUPAC name of 1-[butoxy-[(E)-1,2-dichloroethenyl]phosphoryl]oxybutane (CID 135003535) is 1-[butoxy-[(E)-1,2-dichloroethenyl]phosphoryl]oxybutane.
What is the SMILES notation for 1-[butoxy-[(E)-1,2-dichloroethenyl]phosphoryl]oxybutane?
The canonical SMILES for 1-[butoxy-[(E)-1,2-dichloroethenyl]phosphoryl]oxybutane is CCCCOP(=O)(OCCCC)/C(Cl)=C\Cl.
What is the InChIKey of 1-[butoxy-[(E)-1,2-dichloroethenyl]phosphoryl]oxybutane?
The InChIKey is AMRNANFNKILRLI-KTKRTIGZSA-N. The full InChI is InChI=1S/C10H19Cl2O3P/c1-3-5-7-14-16(13,10(12)9-11)15-8-6-4-2/h9H,3-8H2,1-2H3/b10-9-.
What are the key properties of 1-[butoxy-[(E)-1,2-dichloroethenyl]phosphoryl]oxybutane?
1-[butoxy-[(E)-1,2-dichloroethenyl]phosphoryl]oxybutane has a molecular weight of 289.14 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butoxy-[(E)-1,2-dichloroethenyl]phosphoryl]oxybutane is sourced from PubChem (CID 135003535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).