3-[(E)-2,4,6,8,10,12-hexamethyltridec-2-enyl]oxolane-2,5-dione

C23H40O3 — CID 58626891

IUPAC3-[(E)-2,4,6,8,10,12-hexamethyltridec-2-enyl]oxolane-2,5-dione
SMILESC/C(=C\C(C)CC(C)CC(C)CC(C)CC(C)C)CC1CC(=O)OC1=O
InChIInChI=1S/C23H40O3/c1-15(2)8-16(3)9-17(4)10-18(5)11-19(6)12-20(7)13-21-14-22(24)26-23(21)25/h12,15-19,21H,8-11,13-14H2,1-7H3/b20-12+
InChIKeyIJQUVLNWEOWKMO-UDWIEESQSA-N
MW364.57 g/mol
LogP6.17
Rot. Bonds11

About 3-[(E)-2,4,6,8,10,12-hexamethyltridec-2-enyl]oxolane-2,5-dione

3-[(E)-2,4,6,8,10,12-hexamethyltridec-2-enyl]oxolane-2,5-dione (PubChem CID 58626891) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is 3-[(E)-2,4,6,8,10,12-hexamethyltridec-2-enyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(E)-2,4,6,8,10,12-hexamethyltridec-2-enyl]oxolane-2,5-dione
PubChem CID58626891
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Name3-[(E)-2,4,6,8,10,12-hexamethyltridec-2-enyl]oxolane-2,5-dione
SMILESC/C(=C\C(C)CC(C)CC(C)CC(C)CC(C)C)CC1CC(=O)OC1=O
InChIInChI=1S/C23H40O3/c1-15(2)8-16(3)9-17(4)10-18(5)11-19(6)12-20(7)13-21-14-22(24)26-23(21)25/h12,15-19,21H,8-11,13-14H2,1-7H3/b20-12+
InChIKeyIJQUVLNWEOWKMO-UDWIEESQSA-N
XLogP6.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 56.17
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)-2,4,6,8,10,12-hexamethyltridec-2-enyl]oxolane-2,5-dione?
The IUPAC name of 3-[(E)-2,4,6,8,10,12-hexamethyltridec-2-enyl]oxolane-2,5-dione (CID 58626891) is 3-[(E)-2,4,6,8,10,12-hexamethyltridec-2-enyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(E)-2,4,6,8,10,12-hexamethyltridec-2-enyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(E)-2,4,6,8,10,12-hexamethyltridec-2-enyl]oxolane-2,5-dione is C/C(=C\C(C)CC(C)CC(C)CC(C)CC(C)C)CC1CC(=O)OC1=O.
What is the InChIKey of 3-[(E)-2,4,6,8,10,12-hexamethyltridec-2-enyl]oxolane-2,5-dione?
The InChIKey is IJQUVLNWEOWKMO-UDWIEESQSA-N. The full InChI is InChI=1S/C23H40O3/c1-15(2)8-16(3)9-17(4)10-18(5)11-19(6)12-20(7)13-21-14-22(24)26-23(21)25/h12,15-19,21H,8-11,13-14H2,1-7H3/b20-12+.
What are the key properties of 3-[(E)-2,4,6,8,10,12-hexamethyltridec-2-enyl]oxolane-2,5-dione?
3-[(E)-2,4,6,8,10,12-hexamethyltridec-2-enyl]oxolane-2,5-dione has a molecular weight of 364.57 g/mol, XLogP of 6.17, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2,4,6,8,10,12-hexamethyltridec-2-enyl]oxolane-2,5-dione is sourced from PubChem (CID 58626891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).