(E)-2-(3,4-dimethyloxolan-2-yl)docos-13-en-5-one

C28H52O2 — CID 20597830

IUPAC(E)-2-(3,4-dimethyloxolan-2-yl)docos-13-en-5-one
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)CCC(C)C1OCC(C)C1C
InChIInChI=1S/C28H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(29)22-21-24(2)28-26(4)25(3)23-30-28/h12-13,24-26,28H,5-11,14-23H2,1-4H3/b13-12+
InChIKeyQLALAZJYABLNMX-OUKQBFOZSA-N
MW420.72 g/mol
LogP8.68
Rot. Bonds19

About (E)-2-(3,4-dimethyloxolan-2-yl)docos-13-en-5-one

(E)-2-(3,4-dimethyloxolan-2-yl)docos-13-en-5-one (PubChem CID 20597830) has the molecular formula C28H52O2 and a molecular weight of 420.72 g/mol. Its IUPAC name is (E)-2-(3,4-dimethyloxolan-2-yl)docos-13-en-5-one.

Molecular Properties

Compound Name(E)-2-(3,4-dimethyloxolan-2-yl)docos-13-en-5-one
PubChem CID20597830
Molecular FormulaC28H52O2
Molecular Weight420.72 g/mol
Exact Mass420.40
IUPAC Name(E)-2-(3,4-dimethyloxolan-2-yl)docos-13-en-5-one
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)CCC(C)C1OCC(C)C1C
InChIInChI=1S/C28H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(29)22-21-24(2)28-26(4)25(3)23-30-28/h12-13,24-26,28H,5-11,14-23H2,1-4H3/b13-12+
InChIKeyQLALAZJYABLNMX-OUKQBFOZSA-N
XLogP8.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.72
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,4-dimethyloxolan-2-yl)docos-13-en-5-one?
The IUPAC name of (E)-2-(3,4-dimethyloxolan-2-yl)docos-13-en-5-one (CID 20597830) is (E)-2-(3,4-dimethyloxolan-2-yl)docos-13-en-5-one.
What is the SMILES notation for (E)-2-(3,4-dimethyloxolan-2-yl)docos-13-en-5-one?
The canonical SMILES for (E)-2-(3,4-dimethyloxolan-2-yl)docos-13-en-5-one is CCCCCCCC/C=C/CCCCCCCC(=O)CCC(C)C1OCC(C)C1C.
What is the InChIKey of (E)-2-(3,4-dimethyloxolan-2-yl)docos-13-en-5-one?
The InChIKey is QLALAZJYABLNMX-OUKQBFOZSA-N. The full InChI is InChI=1S/C28H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(29)22-21-24(2)28-26(4)25(3)23-30-28/h12-13,24-26,28H,5-11,14-23H2,1-4H3/b13-12+.
What are the key properties of (E)-2-(3,4-dimethyloxolan-2-yl)docos-13-en-5-one?
(E)-2-(3,4-dimethyloxolan-2-yl)docos-13-en-5-one has a molecular weight of 420.72 g/mol, XLogP of 8.68, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,4-dimethyloxolan-2-yl)docos-13-en-5-one is sourced from PubChem (CID 20597830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).