2-diethoxyphosphoryl-3-[(1S)-1-methyl-2-oxocyclohexyl]propanoate

C14H24O6P- — CID 23422027

IUPAC2-diethoxyphosphoryl-3-[(1S)-1-methyl-2-oxocyclohexyl]propanoate
SMILESCCOP(=O)(OCC)C(C[C@]1(C)CCCCC1=O)C(=O)[O-]
InChIInChI=1S/C14H25O6P/c1-4-19-21(18,20-5-2)11(13(16)17)10-14(3)9-7-6-8-12(14)15/h11H,4-10H2,1-3H3,(H,16,17)/p-1/t11?,14-/m0/s1
InChIKeyZWYPJDWVZXYLRA-IAXJKZSUSA-M
MW319.31 g/mol
LogP1.91
Rot. Bonds8

About 2-diethoxyphosphoryl-3-[(1S)-1-methyl-2-oxocyclohexyl]propanoate

2-diethoxyphosphoryl-3-[(1S)-1-methyl-2-oxocyclohexyl]propanoate (PubChem CID 23422027) has the molecular formula C14H24O6P- and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-3-[(1S)-1-methyl-2-oxocyclohexyl]propanoate.

Molecular Properties

Compound Name2-diethoxyphosphoryl-3-[(1S)-1-methyl-2-oxocyclohexyl]propanoate
PubChem CID23422027
Molecular FormulaC14H24O6P-
Molecular Weight319.31 g/mol
Exact Mass319.13
IUPAC Name2-diethoxyphosphoryl-3-[(1S)-1-methyl-2-oxocyclohexyl]propanoate
SMILESCCOP(=O)(OCC)C(C[C@]1(C)CCCCC1=O)C(=O)[O-]
InChIInChI=1S/C14H25O6P/c1-4-19-21(18,20-5-2)11(13(16)17)10-14(3)9-7-6-8-12(14)15/h11H,4-10H2,1-3H3,(H,16,17)/p-1/t11?,14-/m0/s1
InChIKeyZWYPJDWVZXYLRA-IAXJKZSUSA-M
XLogP1.91
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphoryl-3-[(1S,4R)-1-methyl-2-oxo-4-prop-1-en-2-ylcyclohexyl]propanoic acid
CID 101458042
2-diethoxyphosphoryl-2-methylcyclohexan-1-one
CID 11791525
2-(aminomethyl)-2-methylcyclohexan-1-one;hydrochloride
CID 105437255
2-(hydroxymethyl)-2-methylcycloheptan-1-one
CID 11240623
2-methyl-3-(1-methyl-2-oxocyclohexyl)propanenitrile
CID 130029731
(2S)-2-butyl-2-methylcyclohexan-1-one
CID 10080777
ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
methyl 3-(1-methyl-2-oxocycloheptyl)propanoate
CID 14691914
tert-butyl N-[(1R)-1-diethoxyphosphoryl-2-oxocyclohexyl]oxycarbamate
CID 135025425
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
2-[(dimethylamino)methyl]-2-methylcyclohexan-1-one
CID 13308219

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-3-[(1S)-1-methyl-2-oxocyclohexyl]propanoate?
The IUPAC name of 2-diethoxyphosphoryl-3-[(1S)-1-methyl-2-oxocyclohexyl]propanoate (CID 23422027) is 2-diethoxyphosphoryl-3-[(1S)-1-methyl-2-oxocyclohexyl]propanoate.
What is the SMILES notation for 2-diethoxyphosphoryl-3-[(1S)-1-methyl-2-oxocyclohexyl]propanoate?
The canonical SMILES for 2-diethoxyphosphoryl-3-[(1S)-1-methyl-2-oxocyclohexyl]propanoate is CCOP(=O)(OCC)C(C[C@]1(C)CCCCC1=O)C(=O)[O-].
What is the InChIKey of 2-diethoxyphosphoryl-3-[(1S)-1-methyl-2-oxocyclohexyl]propanoate?
The InChIKey is ZWYPJDWVZXYLRA-IAXJKZSUSA-M. The full InChI is InChI=1S/C14H25O6P/c1-4-19-21(18,20-5-2)11(13(16)17)10-14(3)9-7-6-8-12(14)15/h11H,4-10H2,1-3H3,(H,16,17)/p-1/t11?,14-/m0/s1.
What are the key properties of 2-diethoxyphosphoryl-3-[(1S)-1-methyl-2-oxocyclohexyl]propanoate?
2-diethoxyphosphoryl-3-[(1S)-1-methyl-2-oxocyclohexyl]propanoate has a molecular weight of 319.31 g/mol, XLogP of 1.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-3-[(1S)-1-methyl-2-oxocyclohexyl]propanoate is sourced from PubChem (CID 23422027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).