[2-(1-methoxypropan-2-yloxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate

C14H22O9 — CID 22982091

IUPAC[2-(1-methoxypropan-2-yloxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate
SMILESCOCC(C)OC(=O)COC(=O)CC(=O)C(C)OC(=O)C(C)O
InChIInChI=1S/C14H22O9/c1-8(6-20-4)22-13(18)7-21-12(17)5-11(16)10(3)23-14(19)9(2)15/h8-10,15H,5-7H2,1-4H3
InChIKeyTVORWBYKJAWBHX-UHFFFAOYSA-N
MW334.32 g/mol
LogP-0.62
Rot. Bonds10

About [2-(1-methoxypropan-2-yloxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate

[2-(1-methoxypropan-2-yloxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate (PubChem CID 22982091) has the molecular formula C14H22O9 and a molecular weight of 334.32 g/mol. Its IUPAC name is [2-(1-methoxypropan-2-yloxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate.

Molecular Properties

Compound Name[2-(1-methoxypropan-2-yloxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate
PubChem CID22982091
Molecular FormulaC14H22O9
Molecular Weight334.32 g/mol
Exact Mass334.13
IUPAC Name[2-(1-methoxypropan-2-yloxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate
SMILESCOCC(C)OC(=O)COC(=O)CC(=O)C(C)OC(=O)C(C)O
InChIInChI=1S/C14H22O9/c1-8(6-20-4)22-13(18)7-21-12(17)5-11(16)10(3)23-14(19)9(2)15/h8-10,15H,5-7H2,1-4H3
InChIKeyTVORWBYKJAWBHX-UHFFFAOYSA-N
XLogP-0.62
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-methoxypropan-2-yloxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate?
The IUPAC name of [2-(1-methoxypropan-2-yloxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate (CID 22982091) is [2-(1-methoxypropan-2-yloxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate.
What is the SMILES notation for [2-(1-methoxypropan-2-yloxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate?
The canonical SMILES for [2-(1-methoxypropan-2-yloxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate is COCC(C)OC(=O)COC(=O)CC(=O)C(C)OC(=O)C(C)O.
What is the InChIKey of [2-(1-methoxypropan-2-yloxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate?
The InChIKey is TVORWBYKJAWBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O9/c1-8(6-20-4)22-13(18)7-21-12(17)5-11(16)10(3)23-14(19)9(2)15/h8-10,15H,5-7H2,1-4H3.
What are the key properties of [2-(1-methoxypropan-2-yloxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate?
[2-(1-methoxypropan-2-yloxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate has a molecular weight of 334.32 g/mol, XLogP of -0.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methoxypropan-2-yloxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate is sourced from PubChem (CID 22982091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).