(1S,2E,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione

C20H28O3 — CID 129403586

IUPAC(1S,2E,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione
SMILESCCCCC[C@@H]1/C=C/[C@H]2C=CC(=O)[C@@H]2C/C=C\CCCC(=O)O1
InChIInChI=1S/C20H28O3/c1-2-3-6-9-17-14-12-16-13-15-19(21)18(16)10-7-4-5-8-11-20(22)23-17/h4,7,12-18H,2-3,5-6,8-11H2,1H3/b7-4-,14-12+/t16-,17+,18+/m0/s1
InChIKeyXVEUTSYMDSLSBX-USRHFZIESA-N
MW316.44 g/mol
LogP4.54
Rot. Bonds4

About (1S,2E,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione

(1S,2E,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione (PubChem CID 129403586) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,2E,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione.

Molecular Properties

Compound Name(1S,2E,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione
PubChem CID129403586
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,2E,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione
SMILESCCCCC[C@@H]1/C=C/[C@H]2C=CC(=O)[C@@H]2C/C=C\CCCC(=O)O1
InChIInChI=1S/C20H28O3/c1-2-3-6-9-17-14-12-16-13-15-19(21)18(16)10-7-4-5-8-11-20(22)23-17/h4,7,12-18H,2-3,5-6,8-11H2,1H3/b7-4-,14-12+/t16-,17+,18+/m0/s1
InChIKeyXVEUTSYMDSLSBX-USRHFZIESA-N
XLogP4.54
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 ≤ 54.54
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 (1S,2E,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione?
The IUPAC name of (1S,2E,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione (CID 129403586) is (1S,2E,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione.
What is the SMILES notation for (1S,2E,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione?
The canonical SMILES for (1S,2E,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione is CCCCC[C@@H]1/C=C/[C@H]2C=CC(=O)[C@@H]2C/C=C\CCCC(=O)O1.
What is the InChIKey of (1S,2E,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione?
The InChIKey is XVEUTSYMDSLSBX-USRHFZIESA-N. The full InChI is InChI=1S/C20H28O3/c1-2-3-6-9-17-14-12-16-13-15-19(21)18(16)10-7-4-5-8-11-20(22)23-17/h4,7,12-18H,2-3,5-6,8-11H2,1H3/b7-4-,14-12+/t16-,17+,18+/m0/s1.
What are the key properties of (1S,2E,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione?
(1S,2E,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione has a molecular weight of 316.44 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione is sourced from PubChem (CID 129403586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).