2,2-dichloroethenyl methyl pentan-3-yl phosphate

C8H15Cl2O4P — CID 87787733

IUPAC2,2-dichloroethenyl methyl pentan-3-yl phosphate
SMILESCCC(CC)OP(=O)(OC)OC=C(Cl)Cl
InChIInChI=1S/C8H15Cl2O4P/c1-4-7(5-2)14-15(11,12-3)13-6-8(9)10/h6-7H,4-5H2,1-3H3
InChIKeyKOXTXYGAWLYUPX-UHFFFAOYSA-N
MW277.08 g/mol
LogP4.24
Rot. Bonds7

About 2,2-dichloroethenyl methyl pentan-3-yl phosphate

2,2-dichloroethenyl methyl pentan-3-yl phosphate (PubChem CID 87787733) has the molecular formula C8H15Cl2O4P and a molecular weight of 277.08 g/mol. Its IUPAC name is 2,2-dichloroethenyl methyl pentan-3-yl phosphate.

Molecular Properties

Compound Name2,2-dichloroethenyl methyl pentan-3-yl phosphate
PubChem CID87787733
Molecular FormulaC8H15Cl2O4P
Molecular Weight277.08 g/mol
Exact Mass276.01
IUPAC Name2,2-dichloroethenyl methyl pentan-3-yl phosphate
SMILESCCC(CC)OP(=O)(OC)OC=C(Cl)Cl
InChIInChI=1S/C8H15Cl2O4P/c1-4-7(5-2)14-15(11,12-3)13-6-8(9)10/h6-7H,4-5H2,1-3H3
InChIKeyKOXTXYGAWLYUPX-UHFFFAOYSA-N
XLogP4.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.08
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroethenyl methyl pentan-3-yl phosphate?
The IUPAC name of 2,2-dichloroethenyl methyl pentan-3-yl phosphate (CID 87787733) is 2,2-dichloroethenyl methyl pentan-3-yl phosphate.
What is the SMILES notation for 2,2-dichloroethenyl methyl pentan-3-yl phosphate?
The canonical SMILES for 2,2-dichloroethenyl methyl pentan-3-yl phosphate is CCC(CC)OP(=O)(OC)OC=C(Cl)Cl.
What is the InChIKey of 2,2-dichloroethenyl methyl pentan-3-yl phosphate?
The InChIKey is KOXTXYGAWLYUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15Cl2O4P/c1-4-7(5-2)14-15(11,12-3)13-6-8(9)10/h6-7H,4-5H2,1-3H3.
What are the key properties of 2,2-dichloroethenyl methyl pentan-3-yl phosphate?
2,2-dichloroethenyl methyl pentan-3-yl phosphate has a molecular weight of 277.08 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethenyl methyl pentan-3-yl phosphate is sourced from PubChem (CID 87787733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).