1-methoxypropan-2-yl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate

C12H20O7 — CID 22982093

IUPAC1-methoxypropan-2-yl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate
SMILESCOCC(C)OC(=O)CC(=O)C(C)OC(=O)C(C)O
InChIInChI=1S/C12H20O7/c1-7(6-17-4)18-11(15)5-10(14)9(3)19-12(16)8(2)13/h7-9,13H,5-6H2,1-4H3
InChIKeyRAFATBYZUGCTAZ-UHFFFAOYSA-N
MW276.28 g/mol
LogP-0.16
Rot. Bonds8

About 1-methoxypropan-2-yl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate

1-methoxypropan-2-yl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate (PubChem CID 22982093) has the molecular formula C12H20O7 and a molecular weight of 276.28 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate
PubChem CID22982093
Molecular FormulaC12H20O7
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Name1-methoxypropan-2-yl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate
SMILESCOCC(C)OC(=O)CC(=O)C(C)OC(=O)C(C)O
InChIInChI=1S/C12H20O7/c1-7(6-17-4)18-11(15)5-10(14)9(3)19-12(16)8(2)13/h7-9,13H,5-6H2,1-4H3
InChIKeyRAFATBYZUGCTAZ-UHFFFAOYSA-N
XLogP-0.16
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate?
The IUPAC name of 1-methoxypropan-2-yl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate (CID 22982093) is 1-methoxypropan-2-yl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate.
What is the SMILES notation for 1-methoxypropan-2-yl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate?
The canonical SMILES for 1-methoxypropan-2-yl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate is COCC(C)OC(=O)CC(=O)C(C)OC(=O)C(C)O.
What is the InChIKey of 1-methoxypropan-2-yl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate?
The InChIKey is RAFATBYZUGCTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7/c1-7(6-17-4)18-11(15)5-10(14)9(3)19-12(16)8(2)13/h7-9,13H,5-6H2,1-4H3.
What are the key properties of 1-methoxypropan-2-yl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate?
1-methoxypropan-2-yl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate has a molecular weight of 276.28 g/mol, XLogP of -0.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate is sourced from PubChem (CID 22982093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).