(6-ethoxy-4,5-dimethyl-6-oxohexan-3-yl)phosphonic acid

C10H21O5P — CID 57016726

IUPAC(6-ethoxy-4,5-dimethyl-6-oxohexan-3-yl)phosphonic acid
SMILESCCOC(=O)C(C)C(C)C(CC)P(=O)(O)O
InChIInChI=1S/C10H21O5P/c1-5-9(16(12,13)14)7(3)8(4)10(11)15-6-2/h7-9H,5-6H2,1-4H3,(H2,12,13,14)
InChIKeyWMFGNZGCMCHZGG-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.78
Rot. Bonds6

About (6-ethoxy-4,5-dimethyl-6-oxohexan-3-yl)phosphonic acid

(6-ethoxy-4,5-dimethyl-6-oxohexan-3-yl)phosphonic acid (PubChem CID 57016726) has the molecular formula C10H21O5P and a molecular weight of 252.25 g/mol. Its IUPAC name is (6-ethoxy-4,5-dimethyl-6-oxohexan-3-yl)phosphonic acid.

Molecular Properties

Compound Name(6-ethoxy-4,5-dimethyl-6-oxohexan-3-yl)phosphonic acid
PubChem CID57016726
Molecular FormulaC10H21O5P
Molecular Weight252.25 g/mol
Exact Mass252.11
IUPAC Name(6-ethoxy-4,5-dimethyl-6-oxohexan-3-yl)phosphonic acid
SMILESCCOC(=O)C(C)C(C)C(CC)P(=O)(O)O
InChIInChI=1S/C10H21O5P/c1-5-9(16(12,13)14)7(3)8(4)10(11)15-6-2/h7-9H,5-6H2,1-4H3,(H2,12,13,14)
InChIKeyWMFGNZGCMCHZGG-UHFFFAOYSA-N
XLogP1.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 11051949
ethyl 2,3-dimethylpentanoate
CID 55255239
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
6-ethoxycarbonyloctan-4-ylphosphonic acid
CID 22616131
(1-ethoxy-4-ethyl-1-oxohexan-2-yl)phosphonic acid
CID 87313446
ethyl 2-ethylbutanoate;λ2-stannane
CID 175348208
ethyl 3-hydroxy-2,4-dimethylpentanoate
CID 13235184
ethyl (2R,3S)-3-hydroxy-2-methyl-4-oxopentanoate
CID 58991559

Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-4,5-dimethyl-6-oxohexan-3-yl)phosphonic acid?
The IUPAC name of (6-ethoxy-4,5-dimethyl-6-oxohexan-3-yl)phosphonic acid (CID 57016726) is (6-ethoxy-4,5-dimethyl-6-oxohexan-3-yl)phosphonic acid.
What is the SMILES notation for (6-ethoxy-4,5-dimethyl-6-oxohexan-3-yl)phosphonic acid?
The canonical SMILES for (6-ethoxy-4,5-dimethyl-6-oxohexan-3-yl)phosphonic acid is CCOC(=O)C(C)C(C)C(CC)P(=O)(O)O.
What is the InChIKey of (6-ethoxy-4,5-dimethyl-6-oxohexan-3-yl)phosphonic acid?
The InChIKey is WMFGNZGCMCHZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O5P/c1-5-9(16(12,13)14)7(3)8(4)10(11)15-6-2/h7-9H,5-6H2,1-4H3,(H2,12,13,14).
What are the key properties of (6-ethoxy-4,5-dimethyl-6-oxohexan-3-yl)phosphonic acid?
(6-ethoxy-4,5-dimethyl-6-oxohexan-3-yl)phosphonic acid has a molecular weight of 252.25 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxy-4,5-dimethyl-6-oxohexan-3-yl)phosphonic acid is sourced from PubChem (CID 57016726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).