5-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylic acid

C9H8O5 — CID 102515145

IUPAC5-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylic acid
SMILESO=C(O)c1ccc(/C=C/CO)c(=O)o1
InChIInChI=1S/C9H8O5/c10-5-1-2-6-3-4-7(8(11)12)14-9(6)13/h1-4,10H,5H2,(H,11,12)/b2-1+
InChIKeyZHVDMMGTPDSABS-OWOJBTEDSA-N
MW196.16 g/mol
LogP0.34
Rot. Bonds3

About 5-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylic acid

5-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylic acid (PubChem CID 102515145) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 5-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylic acid
PubChem CID102515145
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name5-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylic acid
SMILESO=C(O)c1ccc(/C=C/CO)c(=O)o1
InChIInChI=1S/C9H8O5/c10-5-1-2-6-3-4-7(8(11)12)14-9(6)13/h1-4,10H,5H2,(H,11,12)/b2-1+
InChIKeyZHVDMMGTPDSABS-OWOJBTEDSA-N
XLogP0.34
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 12039
alpha-Pyrone-4,6-dicarboxylic acid
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Lissoclinolide
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Viticolin B
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4-methyl-2-oxo-2H-pyran-6-carboxylic acid
CID 2739563
3-(1-Carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
CID 306
Alcanivorone
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Tetrenolin
CID 6433948
2-hydroxy-2H-pyran-4,6-dicarboxylate
CID 25203591
4-Carboxy-2-hydroxymuconate semialdehyde hemiacetal
CID 440647
Pyrenocine R
CID 134143541

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylic acid?
The IUPAC name of 5-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylic acid (CID 102515145) is 5-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylic acid?
The canonical SMILES for 5-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylic acid is O=C(O)c1ccc(/C=C/CO)c(=O)o1.
What is the InChIKey of 5-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylic acid?
The InChIKey is ZHVDMMGTPDSABS-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H8O5/c10-5-1-2-6-3-4-7(8(11)12)14-9(6)13/h1-4,10H,5H2,(H,11,12)/b2-1+.
What are the key properties of 5-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylic acid?
5-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylic acid has a molecular weight of 196.16 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylic acid is sourced from PubChem (CID 102515145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).