[(E)-1,3-dichloroprop-1-en-2-yl] dipropyl phosphate

C9H17Cl2O4P — CID 15584602

IUPAC[(E)-1,3-dichloroprop-1-en-2-yl] dipropyl phosphate
SMILESCCCOP(=O)(OCCC)O/C(=C/Cl)CCl
InChIInChI=1S/C9H17Cl2O4P/c1-3-5-13-16(12,14-6-4-2)15-9(7-10)8-11/h7H,3-6,8H2,1-2H3/b9-7+
InChIKeyPLZSGNVPJAIMPQ-VQHVLOKHSA-N
MW291.11 g/mol
LogP4.28
Rot. Bonds9

About [(E)-1,3-dichloroprop-1-en-2-yl] dipropyl phosphate

[(E)-1,3-dichloroprop-1-en-2-yl] dipropyl phosphate (PubChem CID 15584602) has the molecular formula C9H17Cl2O4P and a molecular weight of 291.11 g/mol. Its IUPAC name is [(E)-1,3-dichloroprop-1-en-2-yl] dipropyl phosphate.

Molecular Properties

Compound Name[(E)-1,3-dichloroprop-1-en-2-yl] dipropyl phosphate
PubChem CID15584602
Molecular FormulaC9H17Cl2O4P
Molecular Weight291.11 g/mol
Exact Mass290.02
IUPAC Name[(E)-1,3-dichloroprop-1-en-2-yl] dipropyl phosphate
SMILESCCCOP(=O)(OCCC)O/C(=C/Cl)CCl
InChIInChI=1S/C9H17Cl2O4P/c1-3-5-13-16(12,14-6-4-2)15-9(7-10)8-11/h7H,3-6,8H2,1-2H3/b9-7+
InChIKeyPLZSGNVPJAIMPQ-VQHVLOKHSA-N
XLogP4.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.11
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Tris(2-chloropropyl) phosphate
CID 22522
Bis(2-chloro-1-methylethyl) isopropenylphosphonate
CID 247502
Bis(2-chloroethyl) prop-1-en-2-ylphosphonate
CID 21426241
Dibutyl 1,2-dichloroethenyl phosphate
CID 54562823
2-Chloroallyl diisopropyl phosphate
CID 129809081
Phosphoric acid, 1-(chloromethyl)ethenyl diethyl ester
CID 4490727
1-Chloroprop-1-en-2-yl diethyl phosphate
CID 23272667
Bis(2-chloropropyl) prop-2-en-1-ylphosphonate
CID 54282192
Bis(1-chloropropan-2-yl) 1-chloroprop-1-en-2-yl phosphate
CID 54554555
2-[2-Chloroethoxy(2-chloroethyl)phosphoryl]oxyprop-1-ene
CID 88816862
1-Chloro-2-[1-chloropropan-2-yl(prop-1-en-2-yloxy)phosphoryl]oxypropane
CID 88828940
1-Chloroprop-1-en-2-yl dimethyl phosphate
CID 88844066

Frequently Asked Questions

What is the IUPAC name of [(E)-1,3-dichloroprop-1-en-2-yl] dipropyl phosphate?
The IUPAC name of [(E)-1,3-dichloroprop-1-en-2-yl] dipropyl phosphate (CID 15584602) is [(E)-1,3-dichloroprop-1-en-2-yl] dipropyl phosphate.
What is the SMILES notation for [(E)-1,3-dichloroprop-1-en-2-yl] dipropyl phosphate?
The canonical SMILES for [(E)-1,3-dichloroprop-1-en-2-yl] dipropyl phosphate is CCCOP(=O)(OCCC)O/C(=C/Cl)CCl.
What is the InChIKey of [(E)-1,3-dichloroprop-1-en-2-yl] dipropyl phosphate?
The InChIKey is PLZSGNVPJAIMPQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H17Cl2O4P/c1-3-5-13-16(12,14-6-4-2)15-9(7-10)8-11/h7H,3-6,8H2,1-2H3/b9-7+.
What are the key properties of [(E)-1,3-dichloroprop-1-en-2-yl] dipropyl phosphate?
[(E)-1,3-dichloroprop-1-en-2-yl] dipropyl phosphate has a molecular weight of 291.11 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,3-dichloroprop-1-en-2-yl] dipropyl phosphate is sourced from PubChem (CID 15584602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).