butane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid

C10H23O5P — CID 87066053

IUPACbutane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid
SMILESCC(C)(C)OC(=O)CP(=O)(O)O.CCCC
InChIInChI=1S/C6H13O5P.C4H10/c1-6(2,3)11-5(7)4-12(8,9)10;1-3-4-2/h4H2,1-3H3,(H2,8,9,10);3-4H2,1-2H3
InChIKeyAPDHMOXWZVRJEU-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.31
Rot. Bonds3

About butane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid

butane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid (PubChem CID 87066053) has the molecular formula C10H23O5P and a molecular weight of 254.26 g/mol. Its IUPAC name is butane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Namebutane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid
PubChem CID87066053
Molecular FormulaC10H23O5P
Molecular Weight254.26 g/mol
Exact Mass254.13
IUPAC Namebutane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid
SMILESCC(C)(C)OC(=O)CP(=O)(O)O.CCCC
InChIInChI=1S/C6H13O5P.C4H10/c1-6(2,3)11-5(7)4-12(8,9)10;1-3-4-2/h4H2,1-3H3,(H2,8,9,10);3-4H2,1-2H3
InChIKeyAPDHMOXWZVRJEU-UHFFFAOYSA-N
XLogP2.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid?
The IUPAC name of butane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid (CID 87066053) is butane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid.
What is the SMILES notation for butane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid?
The canonical SMILES for butane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid is CC(C)(C)OC(=O)CP(=O)(O)O.CCCC.
What is the InChIKey of butane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid?
The InChIKey is APDHMOXWZVRJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O5P.C4H10/c1-6(2,3)11-5(7)4-12(8,9)10;1-3-4-2/h4H2,1-3H3,(H2,8,9,10);3-4H2,1-2H3.
What are the key properties of butane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid?
butane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid has a molecular weight of 254.26 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 87066053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).