1-diethoxyphosphoryl-2-methylhexan-3-one

C11H23O4P — CID 102517831

IUPAC1-diethoxyphosphoryl-2-methylhexan-3-one
SMILESCCCC(=O)C(C)CP(=O)(OCC)OCC
InChIInChI=1S/C11H23O4P/c1-5-8-11(12)10(4)9-16(13,14-6-2)15-7-3/h10H,5-9H2,1-4H3
InChIKeyDZFSWWKDZLVSAV-UHFFFAOYSA-N
MW250.27 g/mol
LogP3.26
Rot. Bonds9

About 1-diethoxyphosphoryl-2-methylhexan-3-one

1-diethoxyphosphoryl-2-methylhexan-3-one (PubChem CID 102517831) has the molecular formula C11H23O4P and a molecular weight of 250.27 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-2-methylhexan-3-one.

Molecular Properties

Compound Name1-diethoxyphosphoryl-2-methylhexan-3-one
PubChem CID102517831
Molecular FormulaC11H23O4P
Molecular Weight250.27 g/mol
Exact Mass250.13
IUPAC Name1-diethoxyphosphoryl-2-methylhexan-3-one
SMILESCCCC(=O)C(C)CP(=O)(OCC)OCC
InChIInChI=1S/C11H23O4P/c1-5-8-11(12)10(4)9-16(13,14-6-2)15-7-3/h10H,5-9H2,1-4H3
InChIKeyDZFSWWKDZLVSAV-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-3-diethoxyphosphoryl-2-formamidopropanoate
CID 102070420
(3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one
CID 11481490
ethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 101030133
ethyl 3-dimethylphosphoryloxy-2-methylpropanoate
CID 89491834
1-amino-2-methylhexan-3-one
CID 116564408
diethyl 2-butanoylpropanedioate
CID 13467795
2-(diethoxyphosphorylmethyl)pentanedioic acid
CID 118871925
ethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate
CID 132563183
1,5-bis(diethoxyphosphoryl)pentan-3-one
CID 12030147
3-methyl-4-oxoheptanoic acid
CID 19914762
1,1,2-tris(diethoxyphosphoryl)ethane
CID 10160299
(5S)-5-(diethoxyphosphorylmethyl)-2,2,6-trimethylheptan-3-one
CID 15200871

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-2-methylhexan-3-one?
The IUPAC name of 1-diethoxyphosphoryl-2-methylhexan-3-one (CID 102517831) is 1-diethoxyphosphoryl-2-methylhexan-3-one.
What is the SMILES notation for 1-diethoxyphosphoryl-2-methylhexan-3-one?
The canonical SMILES for 1-diethoxyphosphoryl-2-methylhexan-3-one is CCCC(=O)C(C)CP(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-2-methylhexan-3-one?
The InChIKey is DZFSWWKDZLVSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23O4P/c1-5-8-11(12)10(4)9-16(13,14-6-2)15-7-3/h10H,5-9H2,1-4H3.
What are the key properties of 1-diethoxyphosphoryl-2-methylhexan-3-one?
1-diethoxyphosphoryl-2-methylhexan-3-one has a molecular weight of 250.27 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-2-methylhexan-3-one is sourced from PubChem (CID 102517831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).