butyl 2-diethoxyphosphoryl-2-methylpropanoate

C12H25O5P — CID 89247913

IUPACbutyl 2-diethoxyphosphoryl-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(C)P(=O)(OCC)OCC
InChIInChI=1S/C12H25O5P/c1-6-9-10-15-11(13)12(4,5)18(14,16-7-2)17-8-3/h6-10H2,1-5H3
InChIKeyGITKWEOBKUSIKZ-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.37
Rot. Bonds9

About butyl 2-diethoxyphosphoryl-2-methylpropanoate

butyl 2-diethoxyphosphoryl-2-methylpropanoate (PubChem CID 89247913) has the molecular formula C12H25O5P and a molecular weight of 280.30 g/mol. Its IUPAC name is butyl 2-diethoxyphosphoryl-2-methylpropanoate.

Molecular Properties

Compound Namebutyl 2-diethoxyphosphoryl-2-methylpropanoate
PubChem CID89247913
Molecular FormulaC12H25O5P
Molecular Weight280.30 g/mol
Exact Mass280.14
IUPAC Namebutyl 2-diethoxyphosphoryl-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(C)P(=O)(OCC)OCC
InChIInChI=1S/C12H25O5P/c1-6-9-10-15-11(13)12(4,5)18(14,16-7-2)17-8-3/h6-10H2,1-5H3
InChIKeyGITKWEOBKUSIKZ-UHFFFAOYSA-N
XLogP3.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-diethoxyphosphoryl-3-methylbutan-2-one
CID 14267358
butyl 2-iodo-2-methylpropanoate
CID 87865989
butyl 2,2,3,3-tetramethylbutanoate;ethane
CID 144536204
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
butyl 2-hydroperoxy-2-methylpropanoate
CID 71381107
butyl [butoxy(ethoxy)phosphoryl]formate
CID 91568211
(4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
CID 87359088
dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972
butyl 2,2,2-tris(sulfanyl)acetate
CID 118063051
1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
CID 119025395
butyl 2-amino-3-hydroxy-2-methylpropanoate
CID 91407475
butyl 3-amino-2-hydroxy-2-methylpropanoate
CID 66172031

Frequently Asked Questions

What is the IUPAC name of butyl 2-diethoxyphosphoryl-2-methylpropanoate?
The IUPAC name of butyl 2-diethoxyphosphoryl-2-methylpropanoate (CID 89247913) is butyl 2-diethoxyphosphoryl-2-methylpropanoate.
What is the SMILES notation for butyl 2-diethoxyphosphoryl-2-methylpropanoate?
The canonical SMILES for butyl 2-diethoxyphosphoryl-2-methylpropanoate is CCCCOC(=O)C(C)(C)P(=O)(OCC)OCC.
What is the InChIKey of butyl 2-diethoxyphosphoryl-2-methylpropanoate?
The InChIKey is GITKWEOBKUSIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O5P/c1-6-9-10-15-11(13)12(4,5)18(14,16-7-2)17-8-3/h6-10H2,1-5H3.
What are the key properties of butyl 2-diethoxyphosphoryl-2-methylpropanoate?
butyl 2-diethoxyphosphoryl-2-methylpropanoate has a molecular weight of 280.30 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-diethoxyphosphoryl-2-methylpropanoate is sourced from PubChem (CID 89247913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).