butan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate

C12H23Cl2O5P — CID 23336335

IUPACbutan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate
SMILESCCC(C)OC(=O)C(Cl)(Cl)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C12H23Cl2O5P/c1-7-10(6)17-11(15)12(13,14)20(16,18-8(2)3)19-9(4)5/h8-10H,7H2,1-6H3
InChIKeyUKWGBGRYZOHHEJ-UHFFFAOYSA-N
MW349.19 g/mol
LogP4.50
Rot. Bonds8

About butan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate

butan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate (PubChem CID 23336335) has the molecular formula C12H23Cl2O5P and a molecular weight of 349.19 g/mol. Its IUPAC name is butan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate.

Molecular Properties

Compound Namebutan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate
PubChem CID23336335
Molecular FormulaC12H23Cl2O5P
Molecular Weight349.19 g/mol
Exact Mass348.07
IUPAC Namebutan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate
SMILESCCC(C)OC(=O)C(Cl)(Cl)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C12H23Cl2O5P/c1-7-10(6)17-11(15)12(13,14)20(16,18-8(2)3)19-9(4)5/h8-10H,7H2,1-6H3
InChIKeyUKWGBGRYZOHHEJ-UHFFFAOYSA-N
XLogP4.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinic acid
CID 23336339
sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinate
CID 88779435
propan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate
CID 88798644
butan-2-yl dipropan-2-yl phosphate
CID 71379379
dibutan-2-yl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 139989360
butan-2-yl 2-bromo-2,2-difluoroacetate
CID 87123357
(2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane
CID 129405221
(1S)-1-[[(2S)-butan-2-yl]oxy-[(2R)-butan-2-yl]oxyphosphoryl]-2,2,2-trichloroethanol
CID 51682652
butan-2-yl 2-butan-2-yloxycarbonyloxy-2-methylpropanoate
CID 166505189
tributan-2-yl phosphate
CID 11482502
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
potassium butan-2-yloxymethanethioate
CID 23694861

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate?
The IUPAC name of butan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate (CID 23336335) is butan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate.
What is the SMILES notation for butan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate?
The canonical SMILES for butan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate is CCC(C)OC(=O)C(Cl)(Cl)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of butan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate?
The InChIKey is UKWGBGRYZOHHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23Cl2O5P/c1-7-10(6)17-11(15)12(13,14)20(16,18-8(2)3)19-9(4)5/h8-10H,7H2,1-6H3.
What are the key properties of butan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate?
butan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate has a molecular weight of 349.19 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate is sourced from PubChem (CID 23336335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).