propan-2-yl 2,2-dichloro-2-[[di(propan-2-yl)amino]-ethoxyphosphoryl]acetate

C13H26Cl2NO4P — CID 23336336

IUPACpropan-2-yl 2,2-dichloro-2-[[di(propan-2-yl)amino]-ethoxyphosphoryl]acetate
SMILESCCOP(=O)(N(C(C)C)C(C)C)C(Cl)(Cl)C(=O)OC(C)C
InChIInChI=1S/C13H26Cl2NO4P/c1-8-19-21(18,16(9(2)3)10(4)5)13(14,15)12(17)20-11(6)7/h9-11H,8H2,1-7H3
InChIKeyBFQADUKGSSNBQH-UHFFFAOYSA-N
MW362.23 g/mol
LogP4.42
Rot. Bonds8

About propan-2-yl 2,2-dichloro-2-[[di(propan-2-yl)amino]-ethoxyphosphoryl]acetate

propan-2-yl 2,2-dichloro-2-[[di(propan-2-yl)amino]-ethoxyphosphoryl]acetate (PubChem CID 23336336) has the molecular formula C13H26Cl2NO4P and a molecular weight of 362.23 g/mol. Its IUPAC name is propan-2-yl 2,2-dichloro-2-[[di(propan-2-yl)amino]-ethoxyphosphoryl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2,2-dichloro-2-[[di(propan-2-yl)amino]-ethoxyphosphoryl]acetate
PubChem CID23336336
Molecular FormulaC13H26Cl2NO4P
Molecular Weight362.23 g/mol
Exact Mass361.10
IUPAC Namepropan-2-yl 2,2-dichloro-2-[[di(propan-2-yl)amino]-ethoxyphosphoryl]acetate
SMILESCCOP(=O)(N(C(C)C)C(C)C)C(Cl)(Cl)C(=O)OC(C)C
InChIInChI=1S/C13H26Cl2NO4P/c1-8-19-21(18,16(9(2)3)10(4)5)13(14,15)12(17)20-11(6)7/h9-11H,8H2,1-7H3
InChIKeyBFQADUKGSSNBQH-UHFFFAOYSA-N
XLogP4.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-ethoxyphosphinate
CID 88779435
sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinic acid
CID 23336339
butan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate
CID 23336335
propan-2-yl 2,2-dichloro-3-methylbutanoate
CID 57232967
propan-2-yl 2-chloro-2,2-difluoroacetate
CID 14008863
1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 156762008
propan-2-yl 4,4,4-trichloro-3-methylbutanoate
CID 134975622
methyl 3-diethoxyphosphorylbutanoate
CID 14418068
propan-2-yl 2-(ethoxymethyl)-3-methyl-2-propan-2-ylbutanoate
CID 139783243
[ethoxy(methyl)phosphoryl]formamide
CID 174260075
propan-2-yl 2-ethyl-2,3-dimethylbutanoate
CID 87568455
dipropan-2-yl 2,2-dichloro-3-hydroxybutanedioate
CID 139631018

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,2-dichloro-2-[[di(propan-2-yl)amino]-ethoxyphosphoryl]acetate?
The IUPAC name of propan-2-yl 2,2-dichloro-2-[[di(propan-2-yl)amino]-ethoxyphosphoryl]acetate (CID 23336336) is propan-2-yl 2,2-dichloro-2-[[di(propan-2-yl)amino]-ethoxyphosphoryl]acetate.
What is the SMILES notation for propan-2-yl 2,2-dichloro-2-[[di(propan-2-yl)amino]-ethoxyphosphoryl]acetate?
The canonical SMILES for propan-2-yl 2,2-dichloro-2-[[di(propan-2-yl)amino]-ethoxyphosphoryl]acetate is CCOP(=O)(N(C(C)C)C(C)C)C(Cl)(Cl)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2,2-dichloro-2-[[di(propan-2-yl)amino]-ethoxyphosphoryl]acetate?
The InChIKey is BFQADUKGSSNBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26Cl2NO4P/c1-8-19-21(18,16(9(2)3)10(4)5)13(14,15)12(17)20-11(6)7/h9-11H,8H2,1-7H3.
What are the key properties of propan-2-yl 2,2-dichloro-2-[[di(propan-2-yl)amino]-ethoxyphosphoryl]acetate?
propan-2-yl 2,2-dichloro-2-[[di(propan-2-yl)amino]-ethoxyphosphoryl]acetate has a molecular weight of 362.23 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,2-dichloro-2-[[di(propan-2-yl)amino]-ethoxyphosphoryl]acetate is sourced from PubChem (CID 23336336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).