2,2-dichloroethenyl propyl [(2R)-1,1,1-trichloro-2-methylbutan-2-yl] phosphate

C10H16Cl5O4P — CID 40536047

IUPAC2,2-dichloroethenyl propyl [(2R)-1,1,1-trichloro-2-methylbutan-2-yl] phosphate
SMILESCCCO[P@](=O)(OC=C(Cl)Cl)O[C@](C)(CC)C(Cl)(Cl)Cl
InChIInChI=1S/C10H16Cl5O4P/c1-4-6-17-20(16,18-7-8(11)12)19-9(3,5-2)10(13,14)15/h7H,4-6H2,1-3H3/t9-,20-/m1/s1
InChIKeyFQKMTSBABMRBHT-GSDQLPOLSA-N
MW408.47 g/mol
LogP6.37
Rot. Bonds8

About 2,2-dichloroethenyl propyl [(2R)-1,1,1-trichloro-2-methylbutan-2-yl] phosphate

2,2-dichloroethenyl propyl [(2R)-1,1,1-trichloro-2-methylbutan-2-yl] phosphate (PubChem CID 40536047) has the molecular formula C10H16Cl5O4P and a molecular weight of 408.47 g/mol. Its IUPAC name is 2,2-dichloroethenyl propyl [(2R)-1,1,1-trichloro-2-methylbutan-2-yl] phosphate.

Molecular Properties

Compound Name2,2-dichloroethenyl propyl [(2R)-1,1,1-trichloro-2-methylbutan-2-yl] phosphate
PubChem CID40536047
Molecular FormulaC10H16Cl5O4P
Molecular Weight408.47 g/mol
Exact Mass405.92
IUPAC Name2,2-dichloroethenyl propyl [(2R)-1,1,1-trichloro-2-methylbutan-2-yl] phosphate
SMILESCCCO[P@](=O)(OC=C(Cl)Cl)O[C@](C)(CC)C(Cl)(Cl)Cl
InChIInChI=1S/C10H16Cl5O4P/c1-4-6-17-20(16,18-7-8(11)12)19-9(3,5-2)10(13,14)15/h7H,4-6H2,1-3H3/t9-,20-/m1/s1
InChIKeyFQKMTSBABMRBHT-GSDQLPOLSA-N
XLogP6.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 56.37
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

tert-butyl 2,2-dichloroethenyl methyl phosphate
CID 21421354
2,2-dichloroethenyl bis(2-methyl-2-nitropropyl) phosphate
CID 134109582
dipropoxyphosphoryl hydrogen carbonate
CID 175546987
[(E)-1,3-dichloroprop-1-en-2-yl] dipropyl phosphate
CID 15584602
[(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl] dimethyl phosphate
CID 90472035
ditert-butyl [(E)-octadec-9-enyl] phosphate
CID 87076842
diiodo propyl phosphate
CID 175578929
2-dipropoxyphosphoryl-2-methylpropane
CID 58435824
(2,3-dimethyl-2-phosphonooxypentan-3-yl) dihydrogen phosphate
CID 87919109
1-dipropoxyphosphoryl-2,2-dimethylpropan-1-one
CID 71386041
[(1E)-4,4-dichloro-1-methoxybuta-1,3-dienyl] diethyl phosphate
CID 7241710
[ethoxy(hydroxy)phosphoryl] dipropyl phosphate
CID 89297005

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroethenyl propyl [(2R)-1,1,1-trichloro-2-methylbutan-2-yl] phosphate?
The IUPAC name of 2,2-dichloroethenyl propyl [(2R)-1,1,1-trichloro-2-methylbutan-2-yl] phosphate (CID 40536047) is 2,2-dichloroethenyl propyl [(2R)-1,1,1-trichloro-2-methylbutan-2-yl] phosphate.
What is the SMILES notation for 2,2-dichloroethenyl propyl [(2R)-1,1,1-trichloro-2-methylbutan-2-yl] phosphate?
The canonical SMILES for 2,2-dichloroethenyl propyl [(2R)-1,1,1-trichloro-2-methylbutan-2-yl] phosphate is CCCO[P@](=O)(OC=C(Cl)Cl)O[C@](C)(CC)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2-dichloroethenyl propyl [(2R)-1,1,1-trichloro-2-methylbutan-2-yl] phosphate?
The InChIKey is FQKMTSBABMRBHT-GSDQLPOLSA-N. The full InChI is InChI=1S/C10H16Cl5O4P/c1-4-6-17-20(16,18-7-8(11)12)19-9(3,5-2)10(13,14)15/h7H,4-6H2,1-3H3/t9-,20-/m1/s1.
What are the key properties of 2,2-dichloroethenyl propyl [(2R)-1,1,1-trichloro-2-methylbutan-2-yl] phosphate?
2,2-dichloroethenyl propyl [(2R)-1,1,1-trichloro-2-methylbutan-2-yl] phosphate has a molecular weight of 408.47 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethenyl propyl [(2R)-1,1,1-trichloro-2-methylbutan-2-yl] phosphate is sourced from PubChem (CID 40536047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).