3-[(E)-2,4,6-trimethylnon-2-enyl]oxolane-2,5-dione

C16H26O3 — CID 45052020

IUPAC3-[(E)-2,4,6-trimethylnon-2-enyl]oxolane-2,5-dione
SMILESCCCC(C)CC(C)/C=C(\C)CC1CC(=O)OC1=O
InChIInChI=1S/C16H26O3/c1-5-6-11(2)7-12(3)8-13(4)9-14-10-15(17)19-16(14)18/h8,11-12,14H,5-7,9-10H2,1-4H3/b13-8+
InChIKeyRYDRJNGBRZDNMR-MDWZMJQESA-N
MW266.38 g/mol
LogP3.87
Rot. Bonds7

About 3-[(E)-2,4,6-trimethylnon-2-enyl]oxolane-2,5-dione

3-[(E)-2,4,6-trimethylnon-2-enyl]oxolane-2,5-dione (PubChem CID 45052020) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 3-[(E)-2,4,6-trimethylnon-2-enyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(E)-2,4,6-trimethylnon-2-enyl]oxolane-2,5-dione
PubChem CID45052020
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name3-[(E)-2,4,6-trimethylnon-2-enyl]oxolane-2,5-dione
SMILESCCCC(C)CC(C)/C=C(\C)CC1CC(=O)OC1=O
InChIInChI=1S/C16H26O3/c1-5-6-11(2)7-12(3)8-13(4)9-14-10-15(17)19-16(14)18/h8,11-12,14H,5-7,9-10H2,1-4H3/b13-8+
InChIKeyRYDRJNGBRZDNMR-MDWZMJQESA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.87
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-[(E)-2,4,6-trimethylnon-2-enyl]oxolane-2,5-dione?
The IUPAC name of 3-[(E)-2,4,6-trimethylnon-2-enyl]oxolane-2,5-dione (CID 45052020) is 3-[(E)-2,4,6-trimethylnon-2-enyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(E)-2,4,6-trimethylnon-2-enyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(E)-2,4,6-trimethylnon-2-enyl]oxolane-2,5-dione is CCCC(C)CC(C)/C=C(\C)CC1CC(=O)OC1=O.
What is the InChIKey of 3-[(E)-2,4,6-trimethylnon-2-enyl]oxolane-2,5-dione?
The InChIKey is RYDRJNGBRZDNMR-MDWZMJQESA-N. The full InChI is InChI=1S/C16H26O3/c1-5-6-11(2)7-12(3)8-13(4)9-14-10-15(17)19-16(14)18/h8,11-12,14H,5-7,9-10H2,1-4H3/b13-8+.
What are the key properties of 3-[(E)-2,4,6-trimethylnon-2-enyl]oxolane-2,5-dione?
3-[(E)-2,4,6-trimethylnon-2-enyl]oxolane-2,5-dione has a molecular weight of 266.38 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2,4,6-trimethylnon-2-enyl]oxolane-2,5-dione is sourced from PubChem (CID 45052020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).