1-[[(Z)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane

C12H23Cl2O3P — CID 135004805

IUPAC1-[[(Z)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane
SMILESCCCCCOP(=O)(OCCCCC)/C(Cl)=C/Cl
InChIInChI=1S/C12H23Cl2O3P/c1-3-5-7-9-16-18(15,12(14)11-13)17-10-8-6-4-2/h11H,3-10H2,1-2H3/b12-11+
InChIKeyTUSPMSBMFJFCCA-VAWYXSNFSA-N
MW317.19 g/mol
LogP5.87
Rot. Bonds11

About 1-[[(Z)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane

1-[[(Z)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane (PubChem CID 135004805) has the molecular formula C12H23Cl2O3P and a molecular weight of 317.19 g/mol. Its IUPAC name is 1-[[(Z)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane.

Molecular Properties

Compound Name1-[[(Z)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane
PubChem CID135004805
Molecular FormulaC12H23Cl2O3P
Molecular Weight317.19 g/mol
Exact Mass316.08
IUPAC Name1-[[(Z)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane
SMILESCCCCCOP(=O)(OCCCCC)/C(Cl)=C/Cl
InChIInChI=1S/C12H23Cl2O3P/c1-3-5-7-9-16-18(15,12(14)11-13)17-10-8-6-4-2/h11H,3-10H2,1-2H3/b12-11+
InChIKeyTUSPMSBMFJFCCA-VAWYXSNFSA-N
XLogP5.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.19
LogP ≤ 55.87
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

2,2-Dichloroethenyl dipentyl phosphate
CID 167883
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-[[(E)-1,2-dichloroethenyl]-(3-methylbutoxy)phosphoryl]oxy-3-methylbutane
CID 176428055
1-[Chloromethyl(pentoxy)phosphoryl]oxypentane
CID 10588154
Tris(3-chloropentyl) phosphate
CID 140983963
1-Chloroethyl dipentyl phosphate
CID 141088455

Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane?
The IUPAC name of 1-[[(Z)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane (CID 135004805) is 1-[[(Z)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane.
What is the SMILES notation for 1-[[(Z)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane?
The canonical SMILES for 1-[[(Z)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane is CCCCCOP(=O)(OCCCCC)/C(Cl)=C/Cl.
What is the InChIKey of 1-[[(Z)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane?
The InChIKey is TUSPMSBMFJFCCA-VAWYXSNFSA-N. The full InChI is InChI=1S/C12H23Cl2O3P/c1-3-5-7-9-16-18(15,12(14)11-13)17-10-8-6-4-2/h11H,3-10H2,1-2H3/b12-11+.
What are the key properties of 1-[[(Z)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane?
1-[[(Z)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane has a molecular weight of 317.19 g/mol, XLogP of 5.87, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane is sourced from PubChem (CID 135004805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).