3-[(1E,6E)-8-hydroxyocta-1,6-dienyl]-4-methylfuran-2,5-dione

C13H16O4 — CID 11673117

IUPAC3-[(1E,6E)-8-hydroxyocta-1,6-dienyl]-4-methylfuran-2,5-dione
SMILESCC1=C(/C=C/CCC/C=C/CO)C(=O)OC1=O
InChIInChI=1S/C13H16O4/c1-10-11(13(16)17-12(10)15)8-6-4-2-3-5-7-9-14/h5-8,14H,2-4,9H2,1H3/b7-5+,8-6+
InChIKeyYYVDIYHSDASGBV-KQQUZDAGSA-N
MW236.27 g/mol
LogP1.66
Rot. Bonds6

About 3-[(1E,6E)-8-hydroxyocta-1,6-dienyl]-4-methylfuran-2,5-dione

3-[(1E,6E)-8-hydroxyocta-1,6-dienyl]-4-methylfuran-2,5-dione (PubChem CID 11673117) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[(1E,6E)-8-hydroxyocta-1,6-dienyl]-4-methylfuran-2,5-dione.

Molecular Properties

Compound Name3-[(1E,6E)-8-hydroxyocta-1,6-dienyl]-4-methylfuran-2,5-dione
PubChem CID11673117
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-[(1E,6E)-8-hydroxyocta-1,6-dienyl]-4-methylfuran-2,5-dione
SMILESCC1=C(/C=C/CCC/C=C/CO)C(=O)OC1=O
InChIInChI=1S/C13H16O4/c1-10-11(13(16)17-12(10)15)8-6-4-2-3-5-7-9-14/h5-8,14H,2-4,9H2,1H3/b7-5+,8-6+
InChIKeyYYVDIYHSDASGBV-KQQUZDAGSA-N
XLogP1.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one
CID 86573697
Lissoclinolide
CID 5472800
Tricladolide A
CID 11593996
Bombardolide A
CID 10261701
Bombardolide D
CID 10375070
Boletinin E
CID 11475209
(2E,6E)-8-{[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-2,6-dimethylocta-2,6-dienoic acid
CID 53262794
Tetrenolin
CID 6433948
Tricladolide C
CID 11564943
(2E,4Z,6E)-5-(acetyloxymethyl)tetradeca-2,4,6-trienoic acid
CID 156013508
4-[(Z)-hex-1-enyl]-2-methyl-2H-furan-5-one
CID 67201435
Kobifuranone C
CID 10560372

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,6E)-8-hydroxyocta-1,6-dienyl]-4-methylfuran-2,5-dione?
The IUPAC name of 3-[(1E,6E)-8-hydroxyocta-1,6-dienyl]-4-methylfuran-2,5-dione (CID 11673117) is 3-[(1E,6E)-8-hydroxyocta-1,6-dienyl]-4-methylfuran-2,5-dione.
What is the SMILES notation for 3-[(1E,6E)-8-hydroxyocta-1,6-dienyl]-4-methylfuran-2,5-dione?
The canonical SMILES for 3-[(1E,6E)-8-hydroxyocta-1,6-dienyl]-4-methylfuran-2,5-dione is CC1=C(/C=C/CCC/C=C/CO)C(=O)OC1=O.
What is the InChIKey of 3-[(1E,6E)-8-hydroxyocta-1,6-dienyl]-4-methylfuran-2,5-dione?
The InChIKey is YYVDIYHSDASGBV-KQQUZDAGSA-N. The full InChI is InChI=1S/C13H16O4/c1-10-11(13(16)17-12(10)15)8-6-4-2-3-5-7-9-14/h5-8,14H,2-4,9H2,1H3/b7-5+,8-6+.
What are the key properties of 3-[(1E,6E)-8-hydroxyocta-1,6-dienyl]-4-methylfuran-2,5-dione?
3-[(1E,6E)-8-hydroxyocta-1,6-dienyl]-4-methylfuran-2,5-dione has a molecular weight of 236.27 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,6E)-8-hydroxyocta-1,6-dienyl]-4-methylfuran-2,5-dione is sourced from PubChem (CID 11673117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).