propan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate

C13H26ClO5P — CID 88798644

IUPACpropan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate
SMILESCCC(C)OP(=O)(OC(C)CC)C(Cl)C(=O)OC(C)C
InChIInChI=1S/C13H26ClO5P/c1-7-10(5)18-20(16,19-11(6)8-2)12(14)13(15)17-9(3)4/h9-12H,7-8H2,1-6H3
InChIKeyNHDHANSOBPLDHE-UHFFFAOYSA-N
MW328.77 g/mol
LogP4.33
Rot. Bonds9

About propan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate

propan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate (PubChem CID 88798644) has the molecular formula C13H26ClO5P and a molecular weight of 328.77 g/mol. Its IUPAC name is propan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate
PubChem CID88798644
Molecular FormulaC13H26ClO5P
Molecular Weight328.77 g/mol
Exact Mass328.12
IUPAC Namepropan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate
SMILESCCC(C)OP(=O)(OC(C)CC)C(Cl)C(=O)OC(C)C
InChIInChI=1S/C13H26ClO5P/c1-7-10(5)18-20(16,19-11(6)8-2)12(14)13(15)17-9(3)4/h9-12H,7-8H2,1-6H3
InChIKeyNHDHANSOBPLDHE-UHFFFAOYSA-N
XLogP4.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 54.33
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

propan-2-yl (3R)-2-hydroxy-3-methylpentanoate
CID 174795059
butan-2-yl 2-chloropropanoate
CID 519977
butan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate
CID 23336335
(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
tributan-2-yl phosphate
CID 11482502
butan-2-yl dipropan-2-yl phosphate
CID 71379379
propan-2-yl 2-(ethoxymethyl)-3-methylpentanoate
CID 139783105
propan-2-yl 2-chloro-2-hydroxyacetate
CID 174315880
2-[chloro(ethyl)phosphoryl]oxybutane
CID 170850887
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
acetyl(butan-2-yloxy)phosphinic acid
CID 87198875

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate?
The IUPAC name of propan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate (CID 88798644) is propan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate.
What is the SMILES notation for propan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate?
The canonical SMILES for propan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate is CCC(C)OP(=O)(OC(C)CC)C(Cl)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate?
The InChIKey is NHDHANSOBPLDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClO5P/c1-7-10(5)18-20(16,19-11(6)8-2)12(14)13(15)17-9(3)4/h9-12H,7-8H2,1-6H3.
What are the key properties of propan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate?
propan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate has a molecular weight of 328.77 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate is sourced from PubChem (CID 88798644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).