methyl 2-benzyl-4-diethoxyphosphoryl-2-methyl-3-oxopentanoate

C18H27O6P — CID 88978557

IUPACmethyl 2-benzyl-4-diethoxyphosphoryl-2-methyl-3-oxopentanoate
SMILESCCOP(=O)(OCC)C(C)C(=O)C(C)(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C18H27O6P/c1-6-23-25(21,24-7-2)14(3)16(19)18(4,17(20)22-5)13-15-11-9-8-10-12-15/h8-12,14H,6-7,13H2,1-5H3
InChIKeyOROQXZLDZWPAGK-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.63
Rot. Bonds10

About methyl 2-benzyl-4-diethoxyphosphoryl-2-methyl-3-oxopentanoate

methyl 2-benzyl-4-diethoxyphosphoryl-2-methyl-3-oxopentanoate (PubChem CID 88978557) has the molecular formula C18H27O6P and a molecular weight of 370.38 g/mol. Its IUPAC name is methyl 2-benzyl-4-diethoxyphosphoryl-2-methyl-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-diethoxyphosphoryl-2-methyl-3-oxopentanoate
PubChem CID88978557
Molecular FormulaC18H27O6P
Molecular Weight370.38 g/mol
Exact Mass370.15
IUPAC Namemethyl 2-benzyl-4-diethoxyphosphoryl-2-methyl-3-oxopentanoate
SMILESCCOP(=O)(OCC)C(C)C(=O)C(C)(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C18H27O6P/c1-6-23-25(21,24-7-2)14(3)16(19)18(4,17(20)22-5)13-15-11-9-8-10-12-15/h8-12,14H,6-7,13H2,1-5H3
InChIKeyOROQXZLDZWPAGK-UHFFFAOYSA-N
XLogP3.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899572
(4S,5R)-2-diethoxyphosphoryl-5-hydroxy-4-methyl-8-phenylmethoxyoctan-3-one
CID 134863694
tert-butyl N-[(1S)-1-diethoxyphosphoryl-2-phenylethyl]carbamate
CID 10570312
1,1-bis(diethoxyphosphoryl)-2-phenylethanol
CID 10340585
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 164684544
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4-diethoxyphosphoryl-2-methyl-3-oxopentanoate?
The IUPAC name of methyl 2-benzyl-4-diethoxyphosphoryl-2-methyl-3-oxopentanoate (CID 88978557) is methyl 2-benzyl-4-diethoxyphosphoryl-2-methyl-3-oxopentanoate.
What is the SMILES notation for methyl 2-benzyl-4-diethoxyphosphoryl-2-methyl-3-oxopentanoate?
The canonical SMILES for methyl 2-benzyl-4-diethoxyphosphoryl-2-methyl-3-oxopentanoate is CCOP(=O)(OCC)C(C)C(=O)C(C)(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-benzyl-4-diethoxyphosphoryl-2-methyl-3-oxopentanoate?
The InChIKey is OROQXZLDZWPAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27O6P/c1-6-23-25(21,24-7-2)14(3)16(19)18(4,17(20)22-5)13-15-11-9-8-10-12-15/h8-12,14H,6-7,13H2,1-5H3.
What are the key properties of methyl 2-benzyl-4-diethoxyphosphoryl-2-methyl-3-oxopentanoate?
methyl 2-benzyl-4-diethoxyphosphoryl-2-methyl-3-oxopentanoate has a molecular weight of 370.38 g/mol, XLogP of 3.63, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-4-diethoxyphosphoryl-2-methyl-3-oxopentanoate is sourced from PubChem (CID 88978557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).