(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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Related Compounds

(1R,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-one
CID 134157370
(1R,4S,7S,8E,12R)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one
CID 23247442
(1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one
CID 23247443
(1S,4S,7R,8Z,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one
CID 162915845
triangulene C
CID 162915844
(4S,7S,8E,12R)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one
CID 24202895
(1S,6S,9R,13R,14E,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
CID 53328653
(1S,6S,9R,13R,14Z,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
CID 53328654
(1R,2R,6R,7R,8R,12E)-3,13-dimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-9-one
CID 135023734
[(1S)-1-[(1R,2R)-2-ethenylcyclopent-3-en-1-yl]propyl] dec-9-enoate
CID 135072026
(1R,4S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one
CID 23424871
(1S,5S,7R)-7-(3-methoxypropyl)bicyclo[3.2.0]hept-2-en-6-one
CID 10058127

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).