3-[(E)-but-2-enyl]-5-hydroxy-5,7-dimethyl-4H-1-benzofuran-2,6-dione

C14H16O4 — CID 171120982

IUPAC3-[(E)-but-2-enyl]-5-hydroxy-5,7-dimethyl-4H-1-benzofuran-2,6-dione
SMILESC/C=C/CC1=C2CC(C)(O)C(=O)C(C)=C2OC1=O
InChIInChI=1S/C14H16O4/c1-4-5-6-9-10-7-14(3,17)12(15)8(2)11(10)18-13(9)16/h4-5,17H,6-7H2,1-3H3/b5-4+
InChIKeyAEUJSHIYFLRGQB-SNAWJCMRSA-N
MW248.28 g/mol
LogP1.80
Rot. Bonds2

About 3-[(E)-but-2-enyl]-5-hydroxy-5,7-dimethyl-4H-1-benzofuran-2,6-dione

3-[(E)-but-2-enyl]-5-hydroxy-5,7-dimethyl-4H-1-benzofuran-2,6-dione (PubChem CID 171120982) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]-5-hydroxy-5,7-dimethyl-4H-1-benzofuran-2,6-dione.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]-5-hydroxy-5,7-dimethyl-4H-1-benzofuran-2,6-dione
PubChem CID171120982
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-[(E)-but-2-enyl]-5-hydroxy-5,7-dimethyl-4H-1-benzofuran-2,6-dione
SMILESC/C=C/CC1=C2CC(C)(O)C(=O)C(C)=C2OC1=O
InChIInChI=1S/C14H16O4/c1-4-5-6-9-10-7-14(3,17)12(15)8(2)11(10)18-13(9)16/h4-5,17H,6-7H2,1-3H3/b5-4+
InChIKeyAEUJSHIYFLRGQB-SNAWJCMRSA-N
XLogP1.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione
CID 170009983
2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione
CID 70797928
2-but-2-enyl-4-hydroxy-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 161220128
3-methyl-4-prop-2-enylfuran-2,5-dione
CID 22562792
trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione
CID 97161679
3-[(Z)-but-2-enyl]-2,4,4,5-tetramethylcyclohex-2-en-1-one
CID 101280492
3-[(E)-hex-4-enoyl]-1,3-oxazolidin-2-one
CID 15502915
3-[(E)-but-2-enyl]-4-hydroxynaphthalene-1,2-dione
CID 6091191
cis-(1R,3S)-1-[(1R)-3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 125121329
2-[(E)-but-2-enyl]benzoic acid
CID 11217549
(1Z)-8-[(E)-hex-4-enoyl]-5a,6,9-trihydroxy-1-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2-methoxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one
CID 5368913
(4S)-4-hydroxy-3-(hydroxymethyl)-2,4-dimethylcyclopent-2-en-1-one
CID 130875375

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enyl]-5-hydroxy-5,7-dimethyl-4H-1-benzofuran-2,6-dione?
The IUPAC name of 3-[(E)-but-2-enyl]-5-hydroxy-5,7-dimethyl-4H-1-benzofuran-2,6-dione (CID 171120982) is 3-[(E)-but-2-enyl]-5-hydroxy-5,7-dimethyl-4H-1-benzofuran-2,6-dione.
What is the SMILES notation for 3-[(E)-but-2-enyl]-5-hydroxy-5,7-dimethyl-4H-1-benzofuran-2,6-dione?
The canonical SMILES for 3-[(E)-but-2-enyl]-5-hydroxy-5,7-dimethyl-4H-1-benzofuran-2,6-dione is C/C=C/CC1=C2CC(C)(O)C(=O)C(C)=C2OC1=O.
What is the InChIKey of 3-[(E)-but-2-enyl]-5-hydroxy-5,7-dimethyl-4H-1-benzofuran-2,6-dione?
The InChIKey is AEUJSHIYFLRGQB-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H16O4/c1-4-5-6-9-10-7-14(3,17)12(15)8(2)11(10)18-13(9)16/h4-5,17H,6-7H2,1-3H3/b5-4+.
What are the key properties of 3-[(E)-but-2-enyl]-5-hydroxy-5,7-dimethyl-4H-1-benzofuran-2,6-dione?
3-[(E)-but-2-enyl]-5-hydroxy-5,7-dimethyl-4H-1-benzofuran-2,6-dione has a molecular weight of 248.28 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]-5-hydroxy-5,7-dimethyl-4H-1-benzofuran-2,6-dione is sourced from PubChem (CID 171120982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).