4-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-2-propanoyloxy-4-propan-2-yloxybutanoic acid

C20H26O8 — CID 68855032

IUPAC4-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-2-propanoyloxy-4-propan-2-yloxybutanoic acid
SMILESCCC(=O)OC(CC(=O)OCCc1ccccc1)(CC(=O)OC(C)C)C(=O)O
InChIInChI=1S/C20H26O8/c1-4-16(21)28-20(19(24)25,13-18(23)27-14(2)3)12-17(22)26-11-10-15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3,(H,24,25)
InChIKeyOHWRCOCXPKSMAS-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.28
Rot. Bonds11

About 4-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-2-propanoyloxy-4-propan-2-yloxybutanoic acid

4-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-2-propanoyloxy-4-propan-2-yloxybutanoic acid (PubChem CID 68855032) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is 4-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-2-propanoyloxy-4-propan-2-yloxybutanoic acid.

Molecular Properties

Compound Name4-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-2-propanoyloxy-4-propan-2-yloxybutanoic acid
PubChem CID68855032
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Name4-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-2-propanoyloxy-4-propan-2-yloxybutanoic acid
SMILESCCC(=O)OC(CC(=O)OCCc1ccccc1)(CC(=O)OC(C)C)C(=O)O
InChIInChI=1S/C20H26O8/c1-4-16(21)28-20(19(24)25,13-18(23)27-14(2)3)12-17(22)26-11-10-15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3,(H,24,25)
InChIKeyOHWRCOCXPKSMAS-UHFFFAOYSA-N
XLogP2.28
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-2-propanoyloxy-4-propan-2-yloxybutanoic acid?
The IUPAC name of 4-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-2-propanoyloxy-4-propan-2-yloxybutanoic acid (CID 68855032) is 4-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-2-propanoyloxy-4-propan-2-yloxybutanoic acid.
What is the SMILES notation for 4-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-2-propanoyloxy-4-propan-2-yloxybutanoic acid?
The canonical SMILES for 4-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-2-propanoyloxy-4-propan-2-yloxybutanoic acid is CCC(=O)OC(CC(=O)OCCc1ccccc1)(CC(=O)OC(C)C)C(=O)O.
What is the InChIKey of 4-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-2-propanoyloxy-4-propan-2-yloxybutanoic acid?
The InChIKey is OHWRCOCXPKSMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O8/c1-4-16(21)28-20(19(24)25,13-18(23)27-14(2)3)12-17(22)26-11-10-15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3,(H,24,25).
What are the key properties of 4-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-2-propanoyloxy-4-propan-2-yloxybutanoic acid?
4-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-2-propanoyloxy-4-propan-2-yloxybutanoic acid has a molecular weight of 394.42 g/mol, XLogP of 2.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]-2-propanoyloxy-4-propan-2-yloxybutanoic acid is sourced from PubChem (CID 68855032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).