[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxymethyl 3-methylbutanoate

C11H23O6P — CID 156628851

IUPAC[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxymethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCOP(=O)(O)OCC(C)(C)C
InChIInChI=1S/C11H23O6P/c1-9(2)6-10(12)15-8-17-18(13,14)16-7-11(3,4)5/h9H,6-8H2,1-5H3,(H,13,14)
InChIKeyXJCNJFUMLVNTIL-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.71
Rot. Bonds7

About [2,2-dimethylpropoxy(hydroxy)phosphoryl]oxymethyl 3-methylbutanoate

[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxymethyl 3-methylbutanoate (PubChem CID 156628851) has the molecular formula C11H23O6P and a molecular weight of 282.27 g/mol. Its IUPAC name is [2,2-dimethylpropoxy(hydroxy)phosphoryl]oxymethyl 3-methylbutanoate.

Molecular Properties

Compound Name[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxymethyl 3-methylbutanoate
PubChem CID156628851
Molecular FormulaC11H23O6P
Molecular Weight282.27 g/mol
Exact Mass282.12
IUPAC Name[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxymethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCOP(=O)(O)OCC(C)(C)C
InChIInChI=1S/C11H23O6P/c1-9(2)6-10(12)15-8-17-18(13,14)16-7-11(3,4)5/h9H,6-8H2,1-5H3,(H,13,14)
InChIKeyXJCNJFUMLVNTIL-UHFFFAOYSA-N
XLogP2.71
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[hydroxy(2-methylpropoxy)phosphoryl]oxymethyl propanoate
CID 168729162
2,2-dimethylpropyl 2-(2-methoxyethoxy)ethyl hydrogen phosphate
CID 87720487
[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl acetate
CID 159230701
1-[bis(2,2-dimethylpropoxy)phosphoryl]-2-methylpropan-1-one
CID 23002211
[2,2-dimethylpropanoyloxymethoxy(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 139390399
3-methylbutanoyl 3,3-dimethylbutanoate
CID 88822911
bis(2,2,2-trifluoroethyl) hydrogen phosphate;methanamine
CID 171929952
bis(2,2-dimethylpropyl) 2,3-di(propan-2-yl)butanedioate
CID 22241836
2-[6-[6-[2-[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxyethoxy-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-hydroxyphosphoryl]oxyethyl 2,2-dimethylpropyl hydrogen phosphate
CID 153472236
[hydroxy-[(3-methoxy-2,2-dimethylpropanoyl)oxymethoxy]phosphoryl]formic acid
CID 23387641
[4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate
CID 139436762
azidomethyl 3-methylbutanoate
CID 152605157

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethylpropoxy(hydroxy)phosphoryl]oxymethyl 3-methylbutanoate?
The IUPAC name of [2,2-dimethylpropoxy(hydroxy)phosphoryl]oxymethyl 3-methylbutanoate (CID 156628851) is [2,2-dimethylpropoxy(hydroxy)phosphoryl]oxymethyl 3-methylbutanoate.
What is the SMILES notation for [2,2-dimethylpropoxy(hydroxy)phosphoryl]oxymethyl 3-methylbutanoate?
The canonical SMILES for [2,2-dimethylpropoxy(hydroxy)phosphoryl]oxymethyl 3-methylbutanoate is CC(C)CC(=O)OCOP(=O)(O)OCC(C)(C)C.
What is the InChIKey of [2,2-dimethylpropoxy(hydroxy)phosphoryl]oxymethyl 3-methylbutanoate?
The InChIKey is XJCNJFUMLVNTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23O6P/c1-9(2)6-10(12)15-8-17-18(13,14)16-7-11(3,4)5/h9H,6-8H2,1-5H3,(H,13,14).
What are the key properties of [2,2-dimethylpropoxy(hydroxy)phosphoryl]oxymethyl 3-methylbutanoate?
[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxymethyl 3-methylbutanoate has a molecular weight of 282.27 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethylpropoxy(hydroxy)phosphoryl]oxymethyl 3-methylbutanoate is sourced from PubChem (CID 156628851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).