(1E,4S,10Z,13S)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione

C20H28O3 — CID 130467368

IUPAC(1E,4S,10Z,13S)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
SMILESCCCCC[C@H]1C/C=C2/C(=O)C=C[C@@H]2C/C=C\CCCC(=O)O1
InChIInChI=1S/C20H28O3/c1-2-3-6-10-17-13-14-18-16(12-15-19(18)21)9-7-4-5-8-11-20(22)23-17/h4,7,12,14-17H,2-3,5-6,8-11,13H2,1H3/b7-4-,18-14+/t16-,17-/m0/s1
InChIKeyVGVVHQXKYSPTSU-GJGHEGAFSA-N
MW316.44 g/mol
LogP4.68
Rot. Bonds4

About (1E,4S,10Z,13S)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione

(1E,4S,10Z,13S)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione (PubChem CID 130467368) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1E,4S,10Z,13S)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione.

Molecular Properties

Compound Name(1E,4S,10Z,13S)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
PubChem CID130467368
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1E,4S,10Z,13S)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
SMILESCCCCC[C@H]1C/C=C2/C(=O)C=C[C@@H]2C/C=C\CCCC(=O)O1
InChIInChI=1S/C20H28O3/c1-2-3-6-10-17-13-14-18-16(12-15-19(18)21)9-7-4-5-8-11-20(22)23-17/h4,7,12,14-17H,2-3,5-6,8-11,13H2,1H3/b7-4-,18-14+/t16-,17-/m0/s1
InChIKeyVGVVHQXKYSPTSU-GJGHEGAFSA-N
XLogP4.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1E,4S,10Z,13S)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The IUPAC name of (1E,4S,10Z,13S)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione (CID 130467368) is (1E,4S,10Z,13S)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione.
What is the SMILES notation for (1E,4S,10Z,13S)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The canonical SMILES for (1E,4S,10Z,13S)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione is CCCCC[C@H]1C/C=C2/C(=O)C=C[C@@H]2C/C=C\CCCC(=O)O1.
What is the InChIKey of (1E,4S,10Z,13S)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The InChIKey is VGVVHQXKYSPTSU-GJGHEGAFSA-N. The full InChI is InChI=1S/C20H28O3/c1-2-3-6-10-17-13-14-18-16(12-15-19(18)21)9-7-4-5-8-11-20(22)23-17/h4,7,12,14-17H,2-3,5-6,8-11,13H2,1H3/b7-4-,18-14+/t16-,17-/m0/s1.
What are the key properties of (1E,4S,10Z,13S)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
(1E,4S,10Z,13S)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione has a molecular weight of 316.44 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4S,10Z,13S)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione is sourced from PubChem (CID 130467368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).