ethyl 3-[2,2-dimethylpropyl-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)phosphoryl]oxy-2,2-dimethylpropanoate

C19H37O7P — CID 177089337

IUPACethyl 3-[2,2-dimethylpropyl-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)phosphoryl]oxy-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)COP(=O)(CC(C)(C)C)OCC(C)(C)C(=O)OCC
InChIInChI=1S/C19H37O7P/c1-10-23-15(20)18(6,7)12-25-27(22,14-17(3,4)5)26-13-19(8,9)16(21)24-11-2/h10-14H2,1-9H3
InChIKeyOMHWTRNNWMMCET-UHFFFAOYSA-N
MW408.47 g/mol
LogP4.44
Rot. Bonds11

About ethyl 3-[2,2-dimethylpropyl-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)phosphoryl]oxy-2,2-dimethylpropanoate

ethyl 3-[2,2-dimethylpropyl-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)phosphoryl]oxy-2,2-dimethylpropanoate (PubChem CID 177089337) has the molecular formula C19H37O7P and a molecular weight of 408.47 g/mol. Its IUPAC name is ethyl 3-[2,2-dimethylpropyl-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)phosphoryl]oxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-[2,2-dimethylpropyl-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)phosphoryl]oxy-2,2-dimethylpropanoate
PubChem CID177089337
Molecular FormulaC19H37O7P
Molecular Weight408.47 g/mol
Exact Mass408.23
IUPAC Nameethyl 3-[2,2-dimethylpropyl-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)phosphoryl]oxy-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)COP(=O)(CC(C)(C)C)OCC(C)(C)C(=O)OCC
InChIInChI=1S/C19H37O7P/c1-10-23-15(20)18(6,7)12-25-27(22,14-17(3,4)5)26-13-19(8,9)16(21)24-11-2/h10-14H2,1-9H3
InChIKeyOMHWTRNNWMMCET-UHFFFAOYSA-N
XLogP4.44
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[2,2-dimethylpropyl-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)phosphoryl]oxy-2,2-dimethylpropanoate with MolForge

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Related Compounds

ethyl 3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)carbonyloxy-2,2-dimethylpropanoate
CID 87257255
ethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate
CID 142554526
(4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
CID 87358725
ethyl 2-bromo-2-(bromomethyl)-3-diethoxyphosphorylpropanoate
CID 101222125
ethyl 2,2,5,5-tetramethyl-4-oxohexanoate
CID 88882076
ethyl 3-(dimethylamino)-2,2-dimethylpropanoate
CID 129270991
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate
CID 164685818
ethyl 2,2,5-trimethyl-4-oxohexanoate
CID 59702392
ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate
CID 134256135
(1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid
CID 22616007
2-amino-2-(diethoxyphosphorylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174603577

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,2-dimethylpropyl-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)phosphoryl]oxy-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-[2,2-dimethylpropyl-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)phosphoryl]oxy-2,2-dimethylpropanoate (CID 177089337) is ethyl 3-[2,2-dimethylpropyl-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)phosphoryl]oxy-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-[2,2-dimethylpropyl-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)phosphoryl]oxy-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-[2,2-dimethylpropyl-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)phosphoryl]oxy-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)COP(=O)(CC(C)(C)C)OCC(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 3-[2,2-dimethylpropyl-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)phosphoryl]oxy-2,2-dimethylpropanoate?
The InChIKey is OMHWTRNNWMMCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37O7P/c1-10-23-15(20)18(6,7)12-25-27(22,14-17(3,4)5)26-13-19(8,9)16(21)24-11-2/h10-14H2,1-9H3.
What are the key properties of ethyl 3-[2,2-dimethylpropyl-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)phosphoryl]oxy-2,2-dimethylpropanoate?
ethyl 3-[2,2-dimethylpropyl-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)phosphoryl]oxy-2,2-dimethylpropanoate has a molecular weight of 408.47 g/mol, XLogP of 4.44, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,2-dimethylpropyl-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)phosphoryl]oxy-2,2-dimethylpropanoate is sourced from PubChem (CID 177089337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).