2,2-dimethyl-5-oxo-4-[(E)-1-phenylprop-1-en-2-yl]furan-3-carboxylic acid

C16H16O4 — CID 5376536

IUPAC2,2-dimethyl-5-oxo-4-[(E)-1-phenylprop-1-en-2-yl]furan-3-carboxylic acid
SMILESC/C(=C\c1ccccc1)C1=C(C(=O)O)C(C)(C)OC1=O
InChIInChI=1S/C16H16O4/c1-10(9-11-7-5-4-6-8-11)12-13(14(17)18)16(2,3)20-15(12)19/h4-9H,1-3H3,(H,17,18)/b10-9+
InChIKeyJXTPGMYLPXGNHX-MDZDMXLPSA-N
MW272.30 g/mol
LogP2.81
Rot. Bonds3

About 2,2-dimethyl-5-oxo-4-[(E)-1-phenylprop-1-en-2-yl]furan-3-carboxylic acid

2,2-dimethyl-5-oxo-4-[(E)-1-phenylprop-1-en-2-yl]furan-3-carboxylic acid (PubChem CID 5376536) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2,2-dimethyl-5-oxo-4-[(E)-1-phenylprop-1-en-2-yl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-oxo-4-[(E)-1-phenylprop-1-en-2-yl]furan-3-carboxylic acid
PubChem CID5376536
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name2,2-dimethyl-5-oxo-4-[(E)-1-phenylprop-1-en-2-yl]furan-3-carboxylic acid
SMILESC/C(=C\c1ccccc1)C1=C(C(=O)O)C(C)(C)OC1=O
InChIInChI=1S/C16H16O4/c1-10(9-11-7-5-4-6-8-11)12-13(14(17)18)16(2,3)20-15(12)19/h4-9H,1-3H3,(H,17,18)/b10-9+
InChIKeyJXTPGMYLPXGNHX-MDZDMXLPSA-N
XLogP2.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(E)-2-methyl-3-phenyl-1-trimethylsilylprop-2-en-1-one
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CID 5355069
(3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione
CID 102207031
(Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one
CID 10878046
4-iodo-5,5-dimethyl-3-[(E)-3-phenylprop-2-enyl]furan-2-one
CID 45276563
acetic acid;stilbene
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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-oxo-4-[(E)-1-phenylprop-1-en-2-yl]furan-3-carboxylic acid?
The IUPAC name of 2,2-dimethyl-5-oxo-4-[(E)-1-phenylprop-1-en-2-yl]furan-3-carboxylic acid (CID 5376536) is 2,2-dimethyl-5-oxo-4-[(E)-1-phenylprop-1-en-2-yl]furan-3-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-5-oxo-4-[(E)-1-phenylprop-1-en-2-yl]furan-3-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-5-oxo-4-[(E)-1-phenylprop-1-en-2-yl]furan-3-carboxylic acid is C/C(=C\c1ccccc1)C1=C(C(=O)O)C(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-oxo-4-[(E)-1-phenylprop-1-en-2-yl]furan-3-carboxylic acid?
The InChIKey is JXTPGMYLPXGNHX-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H16O4/c1-10(9-11-7-5-4-6-8-11)12-13(14(17)18)16(2,3)20-15(12)19/h4-9H,1-3H3,(H,17,18)/b10-9+.
What are the key properties of 2,2-dimethyl-5-oxo-4-[(E)-1-phenylprop-1-en-2-yl]furan-3-carboxylic acid?
2,2-dimethyl-5-oxo-4-[(E)-1-phenylprop-1-en-2-yl]furan-3-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-oxo-4-[(E)-1-phenylprop-1-en-2-yl]furan-3-carboxylic acid is sourced from PubChem (CID 5376536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).