8-(oxan-2-yl)-4-(oxolan-2-yl)octa-3,7-diene-2,6-dione

C17H24O4 — CID 67797106

IUPAC8-(oxan-2-yl)-4-(oxolan-2-yl)octa-3,7-diene-2,6-dione
SMILESCC(=O)C=C(CC(=O)C=CC1CCCCO1)C1CCCO1
InChIInChI=1S/C17H24O4/c1-13(18)11-14(17-6-4-10-21-17)12-15(19)7-8-16-5-2-3-9-20-16/h7-8,11,16-17H,2-6,9-10,12H2,1H3
InChIKeyLRZQWGQFLWHUEO-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.77
Rot. Bonds6

About 8-(oxan-2-yl)-4-(oxolan-2-yl)octa-3,7-diene-2,6-dione

8-(oxan-2-yl)-4-(oxolan-2-yl)octa-3,7-diene-2,6-dione (PubChem CID 67797106) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 8-(oxan-2-yl)-4-(oxolan-2-yl)octa-3,7-diene-2,6-dione.

Molecular Properties

Compound Name8-(oxan-2-yl)-4-(oxolan-2-yl)octa-3,7-diene-2,6-dione
PubChem CID67797106
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name8-(oxan-2-yl)-4-(oxolan-2-yl)octa-3,7-diene-2,6-dione
SMILESCC(=O)C=C(CC(=O)C=CC1CCCCO1)C1CCCO1
InChIInChI=1S/C17H24O4/c1-13(18)11-14(17-6-4-10-21-17)12-15(19)7-8-16-5-2-3-9-20-16/h7-8,11,16-17H,2-6,9-10,12H2,1H3
InChIKeyLRZQWGQFLWHUEO-UHFFFAOYSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(oxan-2-yl)-4-(oxolan-2-yl)octa-3,7-diene-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(oxan-2-yl)-4-(oxolan-2-yl)octa-3,7-diene-2,6-dione?
The IUPAC name of 8-(oxan-2-yl)-4-(oxolan-2-yl)octa-3,7-diene-2,6-dione (CID 67797106) is 8-(oxan-2-yl)-4-(oxolan-2-yl)octa-3,7-diene-2,6-dione.
What is the SMILES notation for 8-(oxan-2-yl)-4-(oxolan-2-yl)octa-3,7-diene-2,6-dione?
The canonical SMILES for 8-(oxan-2-yl)-4-(oxolan-2-yl)octa-3,7-diene-2,6-dione is CC(=O)C=C(CC(=O)C=CC1CCCCO1)C1CCCO1.
What is the InChIKey of 8-(oxan-2-yl)-4-(oxolan-2-yl)octa-3,7-diene-2,6-dione?
The InChIKey is LRZQWGQFLWHUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-13(18)11-14(17-6-4-10-21-17)12-15(19)7-8-16-5-2-3-9-20-16/h7-8,11,16-17H,2-6,9-10,12H2,1H3.
What are the key properties of 8-(oxan-2-yl)-4-(oxolan-2-yl)octa-3,7-diene-2,6-dione?
8-(oxan-2-yl)-4-(oxolan-2-yl)octa-3,7-diene-2,6-dione has a molecular weight of 292.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxan-2-yl)-4-(oxolan-2-yl)octa-3,7-diene-2,6-dione is sourced from PubChem (CID 67797106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).