[(2-oxo-1-phenoxyethoxy)-di(propanoyloxy)methyl] propanoate

C18H22O9 — CID 173390656

IUPAC[(2-oxo-1-phenoxyethoxy)-di(propanoyloxy)methyl] propanoate
SMILESCCC(=O)OC(OC(=O)CC)(OC(=O)CC)OC(C=O)Oc1ccccc1
InChIInChI=1S/C18H22O9/c1-4-14(20)24-18(25-15(21)5-2,26-16(22)6-3)27-17(12-19)23-13-10-8-7-9-11-13/h7-12,17H,4-6H2,1-3H3
InChIKeyVBLNHULPWHQLBL-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.08
Rot. Bonds11

About [(2-oxo-1-phenoxyethoxy)-di(propanoyloxy)methyl] propanoate

[(2-oxo-1-phenoxyethoxy)-di(propanoyloxy)methyl] propanoate (PubChem CID 173390656) has the molecular formula C18H22O9 and a molecular weight of 382.37 g/mol. Its IUPAC name is [(2-oxo-1-phenoxyethoxy)-di(propanoyloxy)methyl] propanoate.

Molecular Properties

Compound Name[(2-oxo-1-phenoxyethoxy)-di(propanoyloxy)methyl] propanoate
PubChem CID173390656
Molecular FormulaC18H22O9
Molecular Weight382.37 g/mol
Exact Mass382.13
IUPAC Name[(2-oxo-1-phenoxyethoxy)-di(propanoyloxy)methyl] propanoate
SMILESCCC(=O)OC(OC(=O)CC)(OC(=O)CC)OC(C=O)Oc1ccccc1
InChIInChI=1S/C18H22O9/c1-4-14(20)24-18(25-15(21)5-2,26-16(22)6-3)27-17(12-19)23-13-10-8-7-9-11-13/h7-12,17H,4-6H2,1-3H3
InChIKeyVBLNHULPWHQLBL-UHFFFAOYSA-N
XLogP2.08
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-oxo-1-phenoxyethoxy)-di(propanoyloxy)methyl] propanoate?
The IUPAC name of [(2-oxo-1-phenoxyethoxy)-di(propanoyloxy)methyl] propanoate (CID 173390656) is [(2-oxo-1-phenoxyethoxy)-di(propanoyloxy)methyl] propanoate.
What is the SMILES notation for [(2-oxo-1-phenoxyethoxy)-di(propanoyloxy)methyl] propanoate?
The canonical SMILES for [(2-oxo-1-phenoxyethoxy)-di(propanoyloxy)methyl] propanoate is CCC(=O)OC(OC(=O)CC)(OC(=O)CC)OC(C=O)Oc1ccccc1.
What is the InChIKey of [(2-oxo-1-phenoxyethoxy)-di(propanoyloxy)methyl] propanoate?
The InChIKey is VBLNHULPWHQLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O9/c1-4-14(20)24-18(25-15(21)5-2,26-16(22)6-3)27-17(12-19)23-13-10-8-7-9-11-13/h7-12,17H,4-6H2,1-3H3.
What are the key properties of [(2-oxo-1-phenoxyethoxy)-di(propanoyloxy)methyl] propanoate?
[(2-oxo-1-phenoxyethoxy)-di(propanoyloxy)methyl] propanoate has a molecular weight of 382.37 g/mol, XLogP of 2.08, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-oxo-1-phenoxyethoxy)-di(propanoyloxy)methyl] propanoate is sourced from PubChem (CID 173390656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).