7-[[2-ethyl-6-oxo-2-(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione

C36H54O6 — CID 89397870

IUPAC7-[[2-ethyl-6-oxo-2-(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione
SMILESC=CC(=O)CCCC(CC)(CCCC(=O)C=C)COCC(CCCC(=O)C=C)(CCCC(=O)C=C)CCCC(=O)C=C
InChIInChI=1S/C36H54O6/c1-7-30(37)18-13-23-35(12-6,24-14-19-31(38)8-2)28-42-29-36(25-15-20-32(39)9-3,26-16-21-33(40)10-4)27-17-22-34(41)11-5/h7-11H,1-5,12-29H2,6H3
InChIKeyZBZBNQUUKNYOLA-UHFFFAOYSA-N
MW582.82 g/mol
LogP8.01
Rot. Bonds30

About 7-[[2-ethyl-6-oxo-2-(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione

7-[[2-ethyl-6-oxo-2-(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione (PubChem CID 89397870) has the molecular formula C36H54O6 and a molecular weight of 582.82 g/mol. Its IUPAC name is 7-[[2-ethyl-6-oxo-2-(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione.

Molecular Properties

Compound Name7-[[2-ethyl-6-oxo-2-(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione
PubChem CID89397870
Molecular FormulaC36H54O6
Molecular Weight582.82 g/mol
Exact Mass582.39
IUPAC Name7-[[2-ethyl-6-oxo-2-(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione
SMILESC=CC(=O)CCCC(CC)(CCCC(=O)C=C)COCC(CCCC(=O)C=C)(CCCC(=O)C=C)CCCC(=O)C=C
InChIInChI=1S/C36H54O6/c1-7-30(37)18-13-23-35(12-6,24-14-19-31(38)8-2)28-42-29-36(25-15-20-32(39)9-3,26-16-21-33(40)10-4)27-17-22-34(41)11-5/h7-11H,1-5,12-29H2,6H3
InChIKeyZBZBNQUUKNYOLA-UHFFFAOYSA-N
XLogP8.01
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.82
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-ethyl-6-oxo-2-(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione?
The IUPAC name of 7-[[2-ethyl-6-oxo-2-(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione (CID 89397870) is 7-[[2-ethyl-6-oxo-2-(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione.
What is the SMILES notation for 7-[[2-ethyl-6-oxo-2-(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione?
The canonical SMILES for 7-[[2-ethyl-6-oxo-2-(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione is C=CC(=O)CCCC(CC)(CCCC(=O)C=C)COCC(CCCC(=O)C=C)(CCCC(=O)C=C)CCCC(=O)C=C.
What is the InChIKey of 7-[[2-ethyl-6-oxo-2-(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione?
The InChIKey is ZBZBNQUUKNYOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O6/c1-7-30(37)18-13-23-35(12-6,24-14-19-31(38)8-2)28-42-29-36(25-15-20-32(39)9-3,26-16-21-33(40)10-4)27-17-22-34(41)11-5/h7-11H,1-5,12-29H2,6H3.
What are the key properties of 7-[[2-ethyl-6-oxo-2-(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione?
7-[[2-ethyl-6-oxo-2-(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione has a molecular weight of 582.82 g/mol, XLogP of 8.01, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-ethyl-6-oxo-2-(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione is sourced from PubChem (CID 89397870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).