2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid

C14H23O10P — CID 174984234

IUPAC2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid
SMILESCC(=O)CC(=O)OCC(C)COCCP(=O)(O)OOC(=O)CC(C)=O
InChIInChI=1S/C14H23O10P/c1-10(9-22-13(17)6-11(2)15)8-21-4-5-25(19,20)24-23-14(18)7-12(3)16/h10H,4-9H2,1-3H3,(H,19,20)
InChIKeyRXFKCHNULABFSD-UHFFFAOYSA-N
MW382.30 g/mol
LogP0.80
Rot. Bonds13

About 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid

2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid (PubChem CID 174984234) has the molecular formula C14H23O10P and a molecular weight of 382.30 g/mol. Its IUPAC name is 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid.

Molecular Properties

Compound Name2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid
PubChem CID174984234
Molecular FormulaC14H23O10P
Molecular Weight382.30 g/mol
Exact Mass382.10
IUPAC Name2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid
SMILESCC(=O)CC(=O)OCC(C)COCCP(=O)(O)OOC(=O)CC(C)=O
InChIInChI=1S/C14H23O10P/c1-10(9-22-13(17)6-11(2)15)8-21-4-5-25(19,20)24-23-14(18)7-12(3)16/h10H,4-9H2,1-3H3,(H,19,20)
InChIKeyRXFKCHNULABFSD-UHFFFAOYSA-N
XLogP0.80
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate
CID 174928677
(2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid
CID 14218610
[2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate
CID 166042040
2,2-dimethoxyethyl 3-oxobutanoate
CID 158140754
(4-methoxy-2-methylbutyl) 4-oxopentanoate
CID 18345462
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
bis(propan-2-yl 3-oxobutaneperoxoate);titanium
CID 87089765
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate
CID 122551542
bis(4-methoxy-2-methylbutyl) butanedioate
CID 91701480
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
methylaminomethyl 3-oxobutanoate
CID 59862131

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid?
The IUPAC name of 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid (CID 174984234) is 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid.
What is the SMILES notation for 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid?
The canonical SMILES for 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid is CC(=O)CC(=O)OCC(C)COCCP(=O)(O)OOC(=O)CC(C)=O.
What is the InChIKey of 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid?
The InChIKey is RXFKCHNULABFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23O10P/c1-10(9-22-13(17)6-11(2)15)8-21-4-5-25(19,20)24-23-14(18)7-12(3)16/h10H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid?
2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid has a molecular weight of 382.30 g/mol, XLogP of 0.80, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid is sourced from PubChem (CID 174984234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).