[5-(2,2-dimethylpropanoyloxymethoxy)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-5-oxopentyl]phosphonous acid

C18H31O10P — CID 11546635

IUPAC[5-(2,2-dimethylpropanoyloxymethoxy)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-5-oxopentyl]phosphonous acid
SMILESCC(C)(C)C(=O)OCOC(=O)CCC(CP(O)O)C(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C18H31O10P/c1-17(2,3)15(21)27-10-25-13(19)8-7-12(9-29(23)24)14(20)26-11-28-16(22)18(4,5)6/h12,23-24H,7-11H2,1-6H3
InChIKeyGMUXFURBDUVAFB-UHFFFAOYSA-N
MW438.41 g/mol
LogP1.86
Rot. Bonds10

About [5-(2,2-dimethylpropanoyloxymethoxy)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-5-oxopentyl]phosphonous acid

[5-(2,2-dimethylpropanoyloxymethoxy)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-5-oxopentyl]phosphonous acid (PubChem CID 11546635) has the molecular formula C18H31O10P and a molecular weight of 438.41 g/mol. Its IUPAC name is [5-(2,2-dimethylpropanoyloxymethoxy)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-5-oxopentyl]phosphonous acid.

Molecular Properties

Compound Name[5-(2,2-dimethylpropanoyloxymethoxy)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-5-oxopentyl]phosphonous acid
PubChem CID11546635
Molecular FormulaC18H31O10P
Molecular Weight438.41 g/mol
Exact Mass438.17
IUPAC Name[5-(2,2-dimethylpropanoyloxymethoxy)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-5-oxopentyl]phosphonous acid
SMILESCC(C)(C)C(=O)OCOC(=O)CCC(CP(O)O)C(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C18H31O10P/c1-17(2,3)15(21)27-10-25-13(19)8-7-12(9-29(23)24)14(20)26-11-28-16(22)18(4,5)6/h12,23-24H,7-11H2,1-6H3
InChIKeyGMUXFURBDUVAFB-UHFFFAOYSA-N
XLogP1.86
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

bis(2,2-dimethylpropanoyloxymethyl) undecanedioate
CID 91593861
4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate
CID 90092628
bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11677249
sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride
CID 175483775
ethane;ethyl 4-[[2,2-dimethylpropanoyloxymethoxy(methyl)phosphanyl]methyl]-5-ethoxyhex-5-enoate;propane
CID 177053477
2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate
CID 123362977
2-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoethyl]-8,8-dimethyl-4,7-dioxononanoic acid
CID 159632713
(2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid
CID 54163012
ethoxycarbonyloxymethyl 2,2-dimethylpropanoate
CID 153463655
methylcarbamoyloxymethyl 2,2-dimethylpropanoate
CID 126555369
[bis(2,2-dimethylpropanoyloxymethoxy)phosphanylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate
CID 154703347
2,2-dimethylpropanoyloxymethyl (E)-6,6-dimethyl-5-oxohept-3-enoate
CID 90394266

Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethylpropanoyloxymethoxy)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-5-oxopentyl]phosphonous acid?
The IUPAC name of [5-(2,2-dimethylpropanoyloxymethoxy)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-5-oxopentyl]phosphonous acid (CID 11546635) is [5-(2,2-dimethylpropanoyloxymethoxy)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-5-oxopentyl]phosphonous acid.
What is the SMILES notation for [5-(2,2-dimethylpropanoyloxymethoxy)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-5-oxopentyl]phosphonous acid?
The canonical SMILES for [5-(2,2-dimethylpropanoyloxymethoxy)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-5-oxopentyl]phosphonous acid is CC(C)(C)C(=O)OCOC(=O)CCC(CP(O)O)C(=O)OCOC(=O)C(C)(C)C.
What is the InChIKey of [5-(2,2-dimethylpropanoyloxymethoxy)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-5-oxopentyl]phosphonous acid?
The InChIKey is GMUXFURBDUVAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O10P/c1-17(2,3)15(21)27-10-25-13(19)8-7-12(9-29(23)24)14(20)26-11-28-16(22)18(4,5)6/h12,23-24H,7-11H2,1-6H3.
What are the key properties of [5-(2,2-dimethylpropanoyloxymethoxy)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-5-oxopentyl]phosphonous acid?
[5-(2,2-dimethylpropanoyloxymethoxy)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-5-oxopentyl]phosphonous acid has a molecular weight of 438.41 g/mol, XLogP of 1.86, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethylpropanoyloxymethoxy)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-5-oxopentyl]phosphonous acid is sourced from PubChem (CID 11546635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).