3-(3-prop-2-enylhexa-2,5-dienyl)oxolane-2,5-dione

C13H16O3 — CID 53436419

IUPAC3-(3-prop-2-enylhexa-2,5-dienyl)oxolane-2,5-dione
SMILESC=CCC(=CCC1CC(=O)OC1=O)CC=C
InChIInChI=1S/C13H16O3/c1-3-5-10(6-4-2)7-8-11-9-12(14)16-13(11)15/h3-4,7,11H,1-2,5-6,8-9H2
InChIKeyQUCDJSNYZJGWIA-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.54
Rot. Bonds6

About 3-(3-prop-2-enylhexa-2,5-dienyl)oxolane-2,5-dione

3-(3-prop-2-enylhexa-2,5-dienyl)oxolane-2,5-dione (PubChem CID 53436419) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(3-prop-2-enylhexa-2,5-dienyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(3-prop-2-enylhexa-2,5-dienyl)oxolane-2,5-dione
PubChem CID53436419
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-(3-prop-2-enylhexa-2,5-dienyl)oxolane-2,5-dione
SMILESC=CCC(=CCC1CC(=O)OC1=O)CC=C
InChIInChI=1S/C13H16O3/c1-3-5-10(6-4-2)7-8-11-9-12(14)16-13(11)15/h3-4,7,11H,1-2,5-6,8-9H2
InChIKeyQUCDJSNYZJGWIA-UHFFFAOYSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-prop-2-enylhexa-2,5-dienyl)oxolane-2,5-dione?
The IUPAC name of 3-(3-prop-2-enylhexa-2,5-dienyl)oxolane-2,5-dione (CID 53436419) is 3-(3-prop-2-enylhexa-2,5-dienyl)oxolane-2,5-dione.
What is the SMILES notation for 3-(3-prop-2-enylhexa-2,5-dienyl)oxolane-2,5-dione?
The canonical SMILES for 3-(3-prop-2-enylhexa-2,5-dienyl)oxolane-2,5-dione is C=CCC(=CCC1CC(=O)OC1=O)CC=C.
What is the InChIKey of 3-(3-prop-2-enylhexa-2,5-dienyl)oxolane-2,5-dione?
The InChIKey is QUCDJSNYZJGWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-5-10(6-4-2)7-8-11-9-12(14)16-13(11)15/h3-4,7,11H,1-2,5-6,8-9H2.
What are the key properties of 3-(3-prop-2-enylhexa-2,5-dienyl)oxolane-2,5-dione?
3-(3-prop-2-enylhexa-2,5-dienyl)oxolane-2,5-dione has a molecular weight of 220.27 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-prop-2-enylhexa-2,5-dienyl)oxolane-2,5-dione is sourced from PubChem (CID 53436419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).