5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid

C11H15O10P — CID 118896154

IUPAC5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid
SMILESCc1oc(=O)oc1COC(=O)CCC(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C11H15O10P/c1-6-8(21-11(15)20-6)4-19-9(12)3-2-7(10(13)14)5-22(16,17)18/h7H,2-5H2,1H3,(H,13,14)(H2,16,17,18)
InChIKeyUBZVFNHCONXXRH-UHFFFAOYSA-N
MW338.21 g/mol
LogP0.24
Rot. Bonds8

About 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid

5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid (PubChem CID 118896154) has the molecular formula C11H15O10P and a molecular weight of 338.21 g/mol. Its IUPAC name is 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid.

Molecular Properties

Compound Name5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid
PubChem CID118896154
Molecular FormulaC11H15O10P
Molecular Weight338.21 g/mol
Exact Mass338.04
IUPAC Name5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid
SMILESCc1oc(=O)oc1COC(=O)CCC(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C11H15O10P/c1-6-8(21-11(15)20-6)4-19-9(12)3-2-7(10(13)14)5-22(16,17)18/h7H,2-5H2,1H3,(H,13,14)(H2,16,17,18)
InChIKeyUBZVFNHCONXXRH-UHFFFAOYSA-N
XLogP0.24
TPSA164.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid
CID 118895926
5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-4-(phosphonomethyl)pentanoic acid
CID 130314662
[5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid
CID 130310748
2-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphanyl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid
CID 142456501
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-methyl-4-oxohexanoate
CID 164737996
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl pentanoate
CID 59107308
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate
CID 170649836
methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 164575426
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl octa-4,6-diynoate
CID 20801188
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate
CID 166842545
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate
CID 177245277
benzyl 4-(5-methyl-2-oxo-1,3-dioxol-4-yl)butanoate
CID 166686732

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid?
The IUPAC name of 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid (CID 118896154) is 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid.
What is the SMILES notation for 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid?
The canonical SMILES for 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid is Cc1oc(=O)oc1COC(=O)CCC(CP(=O)(O)O)C(=O)O.
What is the InChIKey of 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid?
The InChIKey is UBZVFNHCONXXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15O10P/c1-6-8(21-11(15)20-6)4-19-9(12)3-2-7(10(13)14)5-22(16,17)18/h7H,2-5H2,1H3,(H,13,14)(H2,16,17,18).
What are the key properties of 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid?
5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid has a molecular weight of 338.21 g/mol, XLogP of 0.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid is sourced from PubChem (CID 118896154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).