dipropan-2-yl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate

C10H16Cl3O4P — CID 88817636

IUPACdipropan-2-yl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate
SMILESCC(C)OP(=O)(O/C=C(/Cl)C=C(Cl)Cl)OC(C)C
InChIInChI=1S/C10H16Cl3O4P/c1-7(2)16-18(14,17-8(3)4)15-6-9(11)5-10(12)13/h5-8H,1-4H3/b9-6+
InChIKeyFSWVINCDAXSIAB-RMKNXTFCSA-N
MW337.57 g/mol
LogP5.36
Rot. Bonds7

About dipropan-2-yl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate

dipropan-2-yl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate (PubChem CID 88817636) has the molecular formula C10H16Cl3O4P and a molecular weight of 337.57 g/mol. Its IUPAC name is dipropan-2-yl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate.

Molecular Properties

Compound Namedipropan-2-yl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate
PubChem CID88817636
Molecular FormulaC10H16Cl3O4P
Molecular Weight337.57 g/mol
Exact Mass335.99
IUPAC Namedipropan-2-yl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate
SMILESCC(C)OP(=O)(O/C=C(/Cl)C=C(Cl)Cl)OC(C)C
InChIInChI=1S/C10H16Cl3O4P/c1-7(2)16-18(14,17-8(3)4)15-6-9(11)5-10(12)13/h5-8H,1-4H3/b9-6+
InChIKeyFSWVINCDAXSIAB-RMKNXTFCSA-N
XLogP5.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.57
LogP ≤ 55.36
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate?
The IUPAC name of dipropan-2-yl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate (CID 88817636) is dipropan-2-yl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate.
What is the SMILES notation for dipropan-2-yl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate?
The canonical SMILES for dipropan-2-yl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate is CC(C)OP(=O)(O/C=C(/Cl)C=C(Cl)Cl)OC(C)C.
What is the InChIKey of dipropan-2-yl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate?
The InChIKey is FSWVINCDAXSIAB-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H16Cl3O4P/c1-7(2)16-18(14,17-8(3)4)15-6-9(11)5-10(12)13/h5-8H,1-4H3/b9-6+.
What are the key properties of dipropan-2-yl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate?
dipropan-2-yl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate has a molecular weight of 337.57 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate is sourced from PubChem (CID 88817636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).