2,2-dichloroethenyl propan-2-yl prop-2-enyl phosphate

C8H13Cl2O4P — CID 88760034

IUPAC2,2-dichloroethenyl propan-2-yl prop-2-enyl phosphate
SMILESC=CCOP(=O)(OC=C(Cl)Cl)OC(C)C
InChIInChI=1S/C8H13Cl2O4P/c1-4-5-12-15(11,14-7(2)3)13-6-8(9)10/h4,6-7H,1,5H2,2-3H3
InChIKeyVJMVBUPVRYTMTO-UHFFFAOYSA-N
MW275.07 g/mol
LogP4.02
Rot. Bonds7

About 2,2-dichloroethenyl propan-2-yl prop-2-enyl phosphate

2,2-dichloroethenyl propan-2-yl prop-2-enyl phosphate (PubChem CID 88760034) has the molecular formula C8H13Cl2O4P and a molecular weight of 275.07 g/mol. Its IUPAC name is 2,2-dichloroethenyl propan-2-yl prop-2-enyl phosphate.

Molecular Properties

Compound Name2,2-dichloroethenyl propan-2-yl prop-2-enyl phosphate
PubChem CID88760034
Molecular FormulaC8H13Cl2O4P
Molecular Weight275.07 g/mol
Exact Mass273.99
IUPAC Name2,2-dichloroethenyl propan-2-yl prop-2-enyl phosphate
SMILESC=CCOP(=O)(OC=C(Cl)Cl)OC(C)C
InChIInChI=1S/C8H13Cl2O4P/c1-4-5-12-15(11,14-7(2)3)13-6-8(9)10/h4,6-7H,1,5H2,2-3H3
InChIKeyVJMVBUPVRYTMTO-UHFFFAOYSA-N
XLogP4.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.07
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 propan-2-yl prop-2-enyl phosphate?
The IUPAC name of 2,2-dichloroethenyl propan-2-yl prop-2-enyl phosphate (CID 88760034) is 2,2-dichloroethenyl propan-2-yl prop-2-enyl phosphate.
What is the SMILES notation for 2,2-dichloroethenyl propan-2-yl prop-2-enyl phosphate?
The canonical SMILES for 2,2-dichloroethenyl propan-2-yl prop-2-enyl phosphate is C=CCOP(=O)(OC=C(Cl)Cl)OC(C)C.
What is the InChIKey of 2,2-dichloroethenyl propan-2-yl prop-2-enyl phosphate?
The InChIKey is VJMVBUPVRYTMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl2O4P/c1-4-5-12-15(11,14-7(2)3)13-6-8(9)10/h4,6-7H,1,5H2,2-3H3.
What are the key properties of 2,2-dichloroethenyl propan-2-yl prop-2-enyl phosphate?
2,2-dichloroethenyl propan-2-yl prop-2-enyl phosphate has a molecular weight of 275.07 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethenyl propan-2-yl prop-2-enyl phosphate is sourced from PubChem (CID 88760034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).