[2-(3-methylpentan-3-yloxy)-2-oxo-1-phosphonoethyl]phosphonic acid

C8H18O8P2 — CID 54307937

IUPAC[2-(3-methylpentan-3-yloxy)-2-oxo-1-phosphonoethyl]phosphonic acid
SMILESCCC(C)(CC)OC(=O)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H18O8P2/c1-4-8(3,5-2)16-6(9)7(17(10,11)12)18(13,14)15/h7H,4-5H2,1-3H3,(H2,10,11,12)(H2,13,14,15)
InChIKeySIVRFHADAXHXLC-UHFFFAOYSA-N
MW304.17 g/mol
LogP0.79
Rot. Bonds6

About [2-(3-methylpentan-3-yloxy)-2-oxo-1-phosphonoethyl]phosphonic acid

[2-(3-methylpentan-3-yloxy)-2-oxo-1-phosphonoethyl]phosphonic acid (PubChem CID 54307937) has the molecular formula C8H18O8P2 and a molecular weight of 304.17 g/mol. Its IUPAC name is [2-(3-methylpentan-3-yloxy)-2-oxo-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(3-methylpentan-3-yloxy)-2-oxo-1-phosphonoethyl]phosphonic acid
PubChem CID54307937
Molecular FormulaC8H18O8P2
Molecular Weight304.17 g/mol
Exact Mass304.05
IUPAC Name[2-(3-methylpentan-3-yloxy)-2-oxo-1-phosphonoethyl]phosphonic acid
SMILESCCC(C)(CC)OC(=O)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H18O8P2/c1-4-8(3,5-2)16-6(9)7(17(10,11)12)18(13,14)15/h7H,4-5H2,1-3H3,(H2,10,11,12)(H2,13,14,15)
InChIKeySIVRFHADAXHXLC-UHFFFAOYSA-N
XLogP0.79
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
3-methylpentan-3-yl 2-(3-methylpentan-3-ylsulfanyloxy)propanoate
CID 154930670
bis(3-methylpentan-3-yl) butanedioate
CID 141267008
3,5,5-trimethylheptan-3-yl 2-methylpropanoate
CID 126669173
(1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate
CID 118214446
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
[ethoxy(hydroxy)phosphoryl] 2-methylpropanoate
CID 175292316
tert-butyl phosphonooxymethyl carbonate
CID 89472425
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
3-methylpentan-3-yl 2-methylidenebutanoate
CID 156770759
3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid
CID 54570374
2-methylbutan-2-yl 2-chloropropanoate
CID 523714

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpentan-3-yloxy)-2-oxo-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(3-methylpentan-3-yloxy)-2-oxo-1-phosphonoethyl]phosphonic acid (CID 54307937) is [2-(3-methylpentan-3-yloxy)-2-oxo-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(3-methylpentan-3-yloxy)-2-oxo-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(3-methylpentan-3-yloxy)-2-oxo-1-phosphonoethyl]phosphonic acid is CCC(C)(CC)OC(=O)C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [2-(3-methylpentan-3-yloxy)-2-oxo-1-phosphonoethyl]phosphonic acid?
The InChIKey is SIVRFHADAXHXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O8P2/c1-4-8(3,5-2)16-6(9)7(17(10,11)12)18(13,14)15/h7H,4-5H2,1-3H3,(H2,10,11,12)(H2,13,14,15).
What are the key properties of [2-(3-methylpentan-3-yloxy)-2-oxo-1-phosphonoethyl]phosphonic acid?
[2-(3-methylpentan-3-yloxy)-2-oxo-1-phosphonoethyl]phosphonic acid has a molecular weight of 304.17 g/mol, XLogP of 0.79, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpentan-3-yloxy)-2-oxo-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 54307937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).