1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione

C15H22O5 — CID 86257181

IUPAC1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione
SMILESCC(CO)CC(=O)CC(C)(O)CCC(=O)c1ccoc1
InChIInChI=1S/C15H22O5/c1-11(9-16)7-13(17)8-15(2,19)5-3-14(18)12-4-6-20-10-12/h4,6,10-11,16,19H,3,5,7-9H2,1-2H3
InChIKeyCEODATHMFBSLNY-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.97
Rot. Bonds9

About 1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione

1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione (PubChem CID 86257181) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione.

Molecular Properties

Compound Name1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione
PubChem CID86257181
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione
SMILESCC(CO)CC(=O)CC(C)(O)CCC(=O)c1ccoc1
InChIInChI=1S/C15H22O5/c1-11(9-16)7-13(17)8-15(2,19)5-3-14(18)12-4-6-20-10-12/h4,6,10-11,16,19H,3,5,7-9H2,1-2H3
InChIKeyCEODATHMFBSLNY-UHFFFAOYSA-N
XLogP1.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione?
The IUPAC name of 1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione (CID 86257181) is 1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione.
What is the SMILES notation for 1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione?
The canonical SMILES for 1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione is CC(CO)CC(=O)CC(C)(O)CCC(=O)c1ccoc1.
What is the InChIKey of 1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione?
The InChIKey is CEODATHMFBSLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-11(9-16)7-13(17)8-15(2,19)5-3-14(18)12-4-6-20-10-12/h4,6,10-11,16,19H,3,5,7-9H2,1-2H3.
What are the key properties of 1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione?
1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione has a molecular weight of 282.34 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione is sourced from PubChem (CID 86257181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).