(5-methoxy-2,4,4-trimethyl-3-oxopentan-2-yl)phosphonic acid

C9H19O5P — CID 88785162

IUPAC(5-methoxy-2,4,4-trimethyl-3-oxopentan-2-yl)phosphonic acid
SMILESCOCC(C)(C)C(=O)C(C)(C)P(=O)(O)O
InChIInChI=1S/C9H19O5P/c1-8(2,6-14-5)7(10)9(3,4)15(11,12)13/h6H2,1-5H3,(H2,11,12,13)
InChIKeyFRTYARVOFAAXJQ-UHFFFAOYSA-N
MW238.22 g/mol
LogP1.18
Rot. Bonds5

About (5-methoxy-2,4,4-trimethyl-3-oxopentan-2-yl)phosphonic acid

(5-methoxy-2,4,4-trimethyl-3-oxopentan-2-yl)phosphonic acid (PubChem CID 88785162) has the molecular formula C9H19O5P and a molecular weight of 238.22 g/mol. Its IUPAC name is (5-methoxy-2,4,4-trimethyl-3-oxopentan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(5-methoxy-2,4,4-trimethyl-3-oxopentan-2-yl)phosphonic acid
PubChem CID88785162
Molecular FormulaC9H19O5P
Molecular Weight238.22 g/mol
Exact Mass238.10
IUPAC Name(5-methoxy-2,4,4-trimethyl-3-oxopentan-2-yl)phosphonic acid
SMILESCOCC(C)(C)C(=O)C(C)(C)P(=O)(O)O
InChIInChI=1S/C9H19O5P/c1-8(2,6-14-5)7(10)9(3,4)15(11,12)13/h6H2,1-5H3,(H2,11,12,13)
InChIKeyFRTYARVOFAAXJQ-UHFFFAOYSA-N
XLogP1.18
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.18
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

2,2-dimethylpropyl 2-(2-methoxyethoxy)ethyl hydrogen phosphate
CID 87720487
[hydroxy-[(3-methoxy-2,2-dimethylpropanoyl)oxymethoxy]phosphoryl]formic acid
CID 23387641
1-methoxy-2,2,6,6-tetramethylheptane-3,5-dione
CID 87103469
chloromethyl 3-methoxy-2,2-dimethylpropanoate
CID 14459693
[1-hydroxy-2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phosphonoethyl]phosphonic acid
CID 88540379
1-methoxy-2,2,6-trimethylheptane-3,5-dione
CID 88959236
2-tert-butyl-2-(methoxymethyl)propanedioic acid
CID 56990519
5-methoxy-4,4-dimethylpentan-2-one
CID 54387019
1-[bis(2,2-dimethylpropoxy)phosphoryl]-2-methylpropan-1-one
CID 23002211
2-[[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-(2-carboxy-3-methoxy-2-methylpropyl)peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxymethyl]-3-methoxy-2-methylpropanoic acid
CID 58114775
methyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate
CID 87162780
(2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid
CID 154585130

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-2,4,4-trimethyl-3-oxopentan-2-yl)phosphonic acid?
The IUPAC name of (5-methoxy-2,4,4-trimethyl-3-oxopentan-2-yl)phosphonic acid (CID 88785162) is (5-methoxy-2,4,4-trimethyl-3-oxopentan-2-yl)phosphonic acid.
What is the SMILES notation for (5-methoxy-2,4,4-trimethyl-3-oxopentan-2-yl)phosphonic acid?
The canonical SMILES for (5-methoxy-2,4,4-trimethyl-3-oxopentan-2-yl)phosphonic acid is COCC(C)(C)C(=O)C(C)(C)P(=O)(O)O.
What is the InChIKey of (5-methoxy-2,4,4-trimethyl-3-oxopentan-2-yl)phosphonic acid?
The InChIKey is FRTYARVOFAAXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O5P/c1-8(2,6-14-5)7(10)9(3,4)15(11,12)13/h6H2,1-5H3,(H2,11,12,13).
What are the key properties of (5-methoxy-2,4,4-trimethyl-3-oxopentan-2-yl)phosphonic acid?
(5-methoxy-2,4,4-trimethyl-3-oxopentan-2-yl)phosphonic acid has a molecular weight of 238.22 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-2,4,4-trimethyl-3-oxopentan-2-yl)phosphonic acid is sourced from PubChem (CID 88785162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).