2-chloroethenyl dipropan-2-yl phosphate

C8H16ClO4P — CID 54160652

IUPAC2-chloroethenyl dipropan-2-yl phosphate
SMILESCC(C)OP(=O)(OC=CCl)OC(C)C
InChIInChI=1S/C8H16ClO4P/c1-7(2)12-14(10,11-6-5-9)13-8(3)4/h5-8H,1-4H3
InChIKeyOODYAWXVNBHCNF-UHFFFAOYSA-N
MW242.64 g/mol
LogP3.67
Rot. Bonds6

About 2-chloroethenyl dipropan-2-yl phosphate

2-chloroethenyl dipropan-2-yl phosphate (PubChem CID 54160652) has the molecular formula C8H16ClO4P and a molecular weight of 242.64 g/mol. Its IUPAC name is 2-chloroethenyl dipropan-2-yl phosphate.

Molecular Properties

Compound Name2-chloroethenyl dipropan-2-yl phosphate
PubChem CID54160652
Molecular FormulaC8H16ClO4P
Molecular Weight242.64 g/mol
Exact Mass242.05
IUPAC Name2-chloroethenyl dipropan-2-yl phosphate
SMILESCC(C)OP(=O)(OC=CCl)OC(C)C
InChIInChI=1S/C8H16ClO4P/c1-7(2)12-14(10,11-6-5-9)13-8(3)4/h5-8H,1-4H3
InChIKeyOODYAWXVNBHCNF-UHFFFAOYSA-N
XLogP3.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.64
LogP ≤ 53.67
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'}

Analyze 2-chloroethenyl dipropan-2-yl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloroethenyl dipropan-2-yl phosphate?
The IUPAC name of 2-chloroethenyl dipropan-2-yl phosphate (CID 54160652) is 2-chloroethenyl dipropan-2-yl phosphate.
What is the SMILES notation for 2-chloroethenyl dipropan-2-yl phosphate?
The canonical SMILES for 2-chloroethenyl dipropan-2-yl phosphate is CC(C)OP(=O)(OC=CCl)OC(C)C.
What is the InChIKey of 2-chloroethenyl dipropan-2-yl phosphate?
The InChIKey is OODYAWXVNBHCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClO4P/c1-7(2)12-14(10,11-6-5-9)13-8(3)4/h5-8H,1-4H3.
What are the key properties of 2-chloroethenyl dipropan-2-yl phosphate?
2-chloroethenyl dipropan-2-yl phosphate has a molecular weight of 242.64 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethenyl dipropan-2-yl phosphate is sourced from PubChem (CID 54160652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).