[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid

C8H18O8P2 — CID 87355325

IUPAC[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid
SMILESCC(C)(C)OC(=O)CCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H18O8P2/c1-8(2,3)16-6(9)4-5-7(17(10,11)12)18(13,14)15/h7H,4-5H2,1-3H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyQSJLPADTYMBYMC-UHFFFAOYSA-N
MW304.17 g/mol
LogP0.79
Rot. Bonds5

About [4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid

[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid (PubChem CID 87355325) has the molecular formula C8H18O8P2 and a molecular weight of 304.17 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid
PubChem CID87355325
Molecular FormulaC8H18O8P2
Molecular Weight304.17 g/mol
Exact Mass304.05
IUPAC Name[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid
SMILESCC(C)(C)OC(=O)CCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H18O8P2/c1-8(2,3)16-6(9)4-5-7(17(10,11)12)18(13,14)15/h7H,4-5H2,1-3H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyQSJLPADTYMBYMC-UHFFFAOYSA-N
XLogP0.79
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
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'}

Analyze [4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-methylpentanoate
CID 14724205
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl 4,4-bis(methylamino)butanoate
CID 89422372
tert-butyl (4S)-4-hydroxyoctanoate
CID 102278482
ditert-butyl pentanedioate
CID 3016405
tert-butyl 4,5-diaminopentanoate
CID 54288904
ditert-butyl (2R)-2-bromopentanedioate
CID 178130237
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
butane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid
CID 87066053
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
(2R)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 86635226

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid (CID 87355325) is [4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid is CC(C)(C)OC(=O)CCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid?
The InChIKey is QSJLPADTYMBYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O8P2/c1-8(2,3)16-6(9)4-5-7(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 [4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid?
[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid has a molecular weight of 304.17 g/mol, XLogP of 0.79, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 87355325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).