3-[5-(hydroxymethyl)-6-oxopyran-2-yl]but-2-enoic acid

C10H10O5 — CID 78115901

IUPAC3-[5-(hydroxymethyl)-6-oxopyran-2-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)c1ccc(CO)c(=O)o1
InChIInChI=1S/C10H10O5/c1-6(4-9(12)13)8-3-2-7(5-11)10(14)15-8/h2-4,11H,5H2,1H3,(H,12,13)
InChIKeyQSBSCWLRCSPNST-UHFFFAOYSA-N
MW210.18 g/mol
LogP0.62
Rot. Bonds3

About 3-[5-(hydroxymethyl)-6-oxopyran-2-yl]but-2-enoic acid

3-[5-(hydroxymethyl)-6-oxopyran-2-yl]but-2-enoic acid (PubChem CID 78115901) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-6-oxopyran-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-6-oxopyran-2-yl]but-2-enoic acid
PubChem CID78115901
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name3-[5-(hydroxymethyl)-6-oxopyran-2-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)c1ccc(CO)c(=O)o1
InChIInChI=1S/C10H10O5/c1-6(4-9(12)13)8-3-2-7(5-11)10(14)15-8/h2-4,11H,5H2,1H3,(H,12,13)
InChIKeyQSBSCWLRCSPNST-UHFFFAOYSA-N
XLogP0.62
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ascladiol
CID 6440900
Fumigermin
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Lissoclinolide
CID 5472800
2H-Pyran-2-one, 5-(hydroxymethyl)-4-methoxy-6-propyl-
CID 10352700
Stemphypyrone
CID 24041595
a-Pyrone phomone D
CID 137643201
Rosellisin
CID 5358551
(5-hydroxy-2-oxo-2H-pyran-4-yl)methyl acetate
CID 24864463
Cladobotrin VI
CID 10059573
Hydroxypestalopyrone
CID 44587537
Nocapyrone G
CID 53346060
5-(2-Hydroxyethylidene)-4-(hydroxymethyl)furan-2(5H)-one
CID 160214

Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-6-oxopyran-2-yl]but-2-enoic acid?
The IUPAC name of 3-[5-(hydroxymethyl)-6-oxopyran-2-yl]but-2-enoic acid (CID 78115901) is 3-[5-(hydroxymethyl)-6-oxopyran-2-yl]but-2-enoic acid.
What is the SMILES notation for 3-[5-(hydroxymethyl)-6-oxopyran-2-yl]but-2-enoic acid?
The canonical SMILES for 3-[5-(hydroxymethyl)-6-oxopyran-2-yl]but-2-enoic acid is CC(=CC(=O)O)c1ccc(CO)c(=O)o1.
What is the InChIKey of 3-[5-(hydroxymethyl)-6-oxopyran-2-yl]but-2-enoic acid?
The InChIKey is QSBSCWLRCSPNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-6(4-9(12)13)8-3-2-7(5-11)10(14)15-8/h2-4,11H,5H2,1H3,(H,12,13).
What are the key properties of 3-[5-(hydroxymethyl)-6-oxopyran-2-yl]but-2-enoic acid?
3-[5-(hydroxymethyl)-6-oxopyran-2-yl]but-2-enoic acid has a molecular weight of 210.18 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-6-oxopyran-2-yl]but-2-enoic acid is sourced from PubChem (CID 78115901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).