3-[(2Z)-2-[(2,5-dioxooxolan-3-yl)methylidene]butyl]oxolane-2,5-dione

C13H14O6 — CID 142996749

IUPAC3-[(2Z)-2-[(2,5-dioxooxolan-3-yl)methylidene]butyl]oxolane-2,5-dione
SMILESCC/C(=C/C1CC(=O)OC1=O)CC1CC(=O)OC1=O
InChIInChI=1S/C13H14O6/c1-2-7(3-8-5-10(14)18-12(8)16)4-9-6-11(15)19-13(9)17/h3,8-9H,2,4-6H2,1H3/b7-3-
InChIKeyXKNDXOVPRXANQI-CLTKARDFSA-N
MW266.25 g/mol
LogP0.89
Rot. Bonds4

About 3-[(2Z)-2-[(2,5-dioxooxolan-3-yl)methylidene]butyl]oxolane-2,5-dione

3-[(2Z)-2-[(2,5-dioxooxolan-3-yl)methylidene]butyl]oxolane-2,5-dione (PubChem CID 142996749) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2,5-dioxooxolan-3-yl)methylidene]butyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(2Z)-2-[(2,5-dioxooxolan-3-yl)methylidene]butyl]oxolane-2,5-dione
PubChem CID142996749
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name3-[(2Z)-2-[(2,5-dioxooxolan-3-yl)methylidene]butyl]oxolane-2,5-dione
SMILESCC/C(=C/C1CC(=O)OC1=O)CC1CC(=O)OC1=O
InChIInChI=1S/C13H14O6/c1-2-7(3-8-5-10(14)18-12(8)16)4-9-6-11(15)19-13(9)17/h3,8-9H,2,4-6H2,1H3/b7-3-
InChIKeyXKNDXOVPRXANQI-CLTKARDFSA-N
XLogP0.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2Z)-2-[(2,5-dioxooxolan-3-yl)methylidene]butyl]oxolane-2,5-dione with MolForge

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Related Compounds

3-[(E)-2-hexyldec-2-enyl]oxolane-2,5-dione
CID 118424588
3-[(5E)-6-methylocta-1,5-dienyl]oxolane-2,5-dione
CID 88583006
ethane;3-propyloxolane-2,5-dione
CID 143734634
3-[[(3S)-2,5-dioxooxolan-3-yl]methyl]oxolane-2,5-dione
CID 148818763
3-[(E)-2,4,4,6-tetramethylhept-1-enyl]oxolane-2,5-dione
CID 139303678
3-(2,4,4,6,6-pentamethylhept-2-enyl)oxolane-2,5-dione
CID 59882767
(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione
CID 98045012
3-oct-1-enyloxolane-2,5-dione
CID 24442
3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione
CID 87423856
acetyl acetate;3-oct-1-enyloxolane-2,5-dione
CID 173015921
sodium;3-dodec-1-enyloxolane-2,5-dione;hydride
CID 174902776
3-(2,4,6-trimethylnon-2-enyl)oxolane-2,5-dione
CID 75087088

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2,5-dioxooxolan-3-yl)methylidene]butyl]oxolane-2,5-dione?
The IUPAC name of 3-[(2Z)-2-[(2,5-dioxooxolan-3-yl)methylidene]butyl]oxolane-2,5-dione (CID 142996749) is 3-[(2Z)-2-[(2,5-dioxooxolan-3-yl)methylidene]butyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(2Z)-2-[(2,5-dioxooxolan-3-yl)methylidene]butyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(2Z)-2-[(2,5-dioxooxolan-3-yl)methylidene]butyl]oxolane-2,5-dione is CC/C(=C/C1CC(=O)OC1=O)CC1CC(=O)OC1=O.
What is the InChIKey of 3-[(2Z)-2-[(2,5-dioxooxolan-3-yl)methylidene]butyl]oxolane-2,5-dione?
The InChIKey is XKNDXOVPRXANQI-CLTKARDFSA-N. The full InChI is InChI=1S/C13H14O6/c1-2-7(3-8-5-10(14)18-12(8)16)4-9-6-11(15)19-13(9)17/h3,8-9H,2,4-6H2,1H3/b7-3-.
What are the key properties of 3-[(2Z)-2-[(2,5-dioxooxolan-3-yl)methylidene]butyl]oxolane-2,5-dione?
3-[(2Z)-2-[(2,5-dioxooxolan-3-yl)methylidene]butyl]oxolane-2,5-dione has a molecular weight of 266.25 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(2,5-dioxooxolan-3-yl)methylidene]butyl]oxolane-2,5-dione is sourced from PubChem (CID 142996749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).