3-[2-[4-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-2,5-dioxooxolan-3-yl]ethyl]-4-methyloxolane-2,5-dione

C19H22O9 — CID 130186744

IUPAC3-[2-[4-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-2,5-dioxooxolan-3-yl]ethyl]-4-methyloxolane-2,5-dione
SMILESCCC1C(=O)OC(=O)C1CCC1C(=O)OC(=O)C1CCC1C(=O)OC(=O)C1C
InChIInChI=1S/C19H22O9/c1-3-9-11(17(23)27-15(9)21)6-7-13-12(18(24)28-19(13)25)5-4-10-8(2)14(20)26-16(10)22/h8-13H,3-7H2,1-2H3
InChIKeyZAYQLWLQNBPSMZ-UHFFFAOYSA-N
MW394.38 g/mol
LogP0.92
Rot. Bonds7

About 3-[2-[4-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-2,5-dioxooxolan-3-yl]ethyl]-4-methyloxolane-2,5-dione

3-[2-[4-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-2,5-dioxooxolan-3-yl]ethyl]-4-methyloxolane-2,5-dione (PubChem CID 130186744) has the molecular formula C19H22O9 and a molecular weight of 394.38 g/mol. Its IUPAC name is 3-[2-[4-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-2,5-dioxooxolan-3-yl]ethyl]-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-[2-[4-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-2,5-dioxooxolan-3-yl]ethyl]-4-methyloxolane-2,5-dione
PubChem CID130186744
Molecular FormulaC19H22O9
Molecular Weight394.38 g/mol
Exact Mass394.13
IUPAC Name3-[2-[4-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-2,5-dioxooxolan-3-yl]ethyl]-4-methyloxolane-2,5-dione
SMILESCCC1C(=O)OC(=O)C1CCC1C(=O)OC(=O)C1CCC1C(=O)OC(=O)C1C
InChIInChI=1S/C19H22O9/c1-3-9-11(17(23)27-15(9)21)6-7-13-12(18(24)28-19(13)25)5-4-10-8(2)14(20)26-16(10)22/h8-13H,3-7H2,1-2H3
InChIKeyZAYQLWLQNBPSMZ-UHFFFAOYSA-N
XLogP0.92
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 50.92
H-Bond Donors ≤ 50
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 3-[2-[4-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-2,5-dioxooxolan-3-yl]ethyl]-4-methyloxolane-2,5-dione?
The IUPAC name of 3-[2-[4-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-2,5-dioxooxolan-3-yl]ethyl]-4-methyloxolane-2,5-dione (CID 130186744) is 3-[2-[4-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-2,5-dioxooxolan-3-yl]ethyl]-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-[2-[4-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-2,5-dioxooxolan-3-yl]ethyl]-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-[2-[4-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-2,5-dioxooxolan-3-yl]ethyl]-4-methyloxolane-2,5-dione is CCC1C(=O)OC(=O)C1CCC1C(=O)OC(=O)C1CCC1C(=O)OC(=O)C1C.
What is the InChIKey of 3-[2-[4-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-2,5-dioxooxolan-3-yl]ethyl]-4-methyloxolane-2,5-dione?
The InChIKey is ZAYQLWLQNBPSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O9/c1-3-9-11(17(23)27-15(9)21)6-7-13-12(18(24)28-19(13)25)5-4-10-8(2)14(20)26-16(10)22/h8-13H,3-7H2,1-2H3.
What are the key properties of 3-[2-[4-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-2,5-dioxooxolan-3-yl]ethyl]-4-methyloxolane-2,5-dione?
3-[2-[4-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-2,5-dioxooxolan-3-yl]ethyl]-4-methyloxolane-2,5-dione has a molecular weight of 394.38 g/mol, XLogP of 0.92, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-2,5-dioxooxolan-3-yl]ethyl]-4-methyloxolane-2,5-dione is sourced from PubChem (CID 130186744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).