3-[(E)-2,4,4,6,6,8,8-heptamethylnon-2-enyl]oxolane-2,5-dione

C20H34O3 — CID 59990323

IUPAC3-[(E)-2,4,4,6,6,8,8-heptamethylnon-2-enyl]oxolane-2,5-dione
SMILESC/C(=C\C(C)(C)CC(C)(C)CC(C)(C)C)CC1CC(=O)OC1=O
InChIInChI=1S/C20H34O3/c1-14(9-15-10-16(21)23-17(15)22)11-19(5,6)13-20(7,8)12-18(2,3)4/h11,15H,9-10,12-13H2,1-8H3/b14-11+
InChIKeyPFQYAFWTWUZOLO-SDNWHVSQSA-N
MW322.49 g/mol
LogP5.29
Rot. Bonds6

About 3-[(E)-2,4,4,6,6,8,8-heptamethylnon-2-enyl]oxolane-2,5-dione

3-[(E)-2,4,4,6,6,8,8-heptamethylnon-2-enyl]oxolane-2,5-dione (PubChem CID 59990323) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 3-[(E)-2,4,4,6,6,8,8-heptamethylnon-2-enyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(E)-2,4,4,6,6,8,8-heptamethylnon-2-enyl]oxolane-2,5-dione
PubChem CID59990323
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name3-[(E)-2,4,4,6,6,8,8-heptamethylnon-2-enyl]oxolane-2,5-dione
SMILESC/C(=C\C(C)(C)CC(C)(C)CC(C)(C)C)CC1CC(=O)OC1=O
InChIInChI=1S/C20H34O3/c1-14(9-15-10-16(21)23-17(15)22)11-19(5,6)13-20(7,8)12-18(2,3)4/h11,15H,9-10,12-13H2,1-8H3/b14-11+
InChIKeyPFQYAFWTWUZOLO-SDNWHVSQSA-N
XLogP5.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.29
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'}

Analyze 3-[(E)-2,4,4,6,6,8,8-heptamethylnon-2-enyl]oxolane-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2,4,4,6,6,8,8-heptamethylnon-2-enyl]oxolane-2,5-dione?
The IUPAC name of 3-[(E)-2,4,4,6,6,8,8-heptamethylnon-2-enyl]oxolane-2,5-dione (CID 59990323) is 3-[(E)-2,4,4,6,6,8,8-heptamethylnon-2-enyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(E)-2,4,4,6,6,8,8-heptamethylnon-2-enyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(E)-2,4,4,6,6,8,8-heptamethylnon-2-enyl]oxolane-2,5-dione is C/C(=C\C(C)(C)CC(C)(C)CC(C)(C)C)CC1CC(=O)OC1=O.
What is the InChIKey of 3-[(E)-2,4,4,6,6,8,8-heptamethylnon-2-enyl]oxolane-2,5-dione?
The InChIKey is PFQYAFWTWUZOLO-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H34O3/c1-14(9-15-10-16(21)23-17(15)22)11-19(5,6)13-20(7,8)12-18(2,3)4/h11,15H,9-10,12-13H2,1-8H3/b14-11+.
What are the key properties of 3-[(E)-2,4,4,6,6,8,8-heptamethylnon-2-enyl]oxolane-2,5-dione?
3-[(E)-2,4,4,6,6,8,8-heptamethylnon-2-enyl]oxolane-2,5-dione has a molecular weight of 322.49 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2,4,4,6,6,8,8-heptamethylnon-2-enyl]oxolane-2,5-dione is sourced from PubChem (CID 59990323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).