(E)-3-(5-methoxy-4-oxopyran-2-yl)prop-2-enoic acid

C9H8O5 — CID 901443

IUPAC(E)-3-(5-methoxy-4-oxopyran-2-yl)prop-2-enoic acid
SMILESCOc1coc(/C=C/C(=O)O)cc1=O
InChIInChI=1S/C9H8O5/c1-13-8-5-14-6(4-7(8)10)2-3-9(11)12/h2-5H,1H3,(H,11,12)/b3-2+
InChIKeyJBPBZBHBRQKHLA-NSCUHMNNSA-N
MW196.16 g/mol
LogP0.75
Rot. Bonds3

About (E)-3-(5-methoxy-4-oxopyran-2-yl)prop-2-enoic acid

(E)-3-(5-methoxy-4-oxopyran-2-yl)prop-2-enoic acid (PubChem CID 901443) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is (E)-3-(5-methoxy-4-oxopyran-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-methoxy-4-oxopyran-2-yl)prop-2-enoic acid
PubChem CID901443
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name(E)-3-(5-methoxy-4-oxopyran-2-yl)prop-2-enoic acid
SMILESCOc1coc(/C=C/C(=O)O)cc1=O
InChIInChI=1S/C9H8O5/c1-13-8-5-14-6(4-7(8)10)2-3-9(11)12/h2-5H,1H3,(H,11,12)/b3-2+
InChIKeyJBPBZBHBRQKHLA-NSCUHMNNSA-N
XLogP0.75
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Ethoxycarbonyl-3-hydroxy-4-oxo-pyran-2-carboxylic acid
CID 3010940
4H-Pyran-2-carboxylic acid, 6-(ethoxymethyl)-3-hydroxy-4-oxo-
CID 3010946
(E)-3-(5,6-Dimethoxy-3-methyl-1,4-dioxocyclohexa-2,5-dienyl)-propenoic Acid
CID 13518539
Nigrosporapyrone D
CID 42611989
5-hydroxy-2-[(E)-2-(5-hydroxy-4-oxopyran-2-yl)ethenyl]pyran-4-one
CID 11543312
2-(2-methoxyethoxy)ethyl 3-(5-hydroxy-4-oxo-4H-pyran-2-yl)acrylate
CID 25181456
2-(2-hydroxyethoxy)ethyl 3-(5-hydroxy-4-oxo-4H-pyran-2-yl)acrylate
CID 25181465
ethyl 3-(5-hydroxy-4-oxo-4H-pyran-2-yl)acrylate
CID 44570632
isopropyl 3-(5-hydroxy-4-oxo-4H-pyran-2-yl)acrylate
CID 44570633
2-methoxyethyl 3-(5-hydroxy-4-oxo-4H-pyran-2-yl)acrylate
CID 44570635
2-(2-(2-methoxyethoxy)ethoxy)ethyl 3-(5-hydroxy-4-oxo-4H-pyran-2-yl)acrylate
CID 44570636
2-hydroxyethyl 3-(5-hydroxy-4-oxo-4H-pyran-2-yl)acrylate
CID 44570637

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methoxy-4-oxopyran-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-methoxy-4-oxopyran-2-yl)prop-2-enoic acid (CID 901443) is (E)-3-(5-methoxy-4-oxopyran-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-methoxy-4-oxopyran-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-methoxy-4-oxopyran-2-yl)prop-2-enoic acid is COc1coc(/C=C/C(=O)O)cc1=O.
What is the InChIKey of (E)-3-(5-methoxy-4-oxopyran-2-yl)prop-2-enoic acid?
The InChIKey is JBPBZBHBRQKHLA-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H8O5/c1-13-8-5-14-6(4-7(8)10)2-3-9(11)12/h2-5H,1H3,(H,11,12)/b3-2+.
What are the key properties of (E)-3-(5-methoxy-4-oxopyran-2-yl)prop-2-enoic acid?
(E)-3-(5-methoxy-4-oxopyran-2-yl)prop-2-enoic acid has a molecular weight of 196.16 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methoxy-4-oxopyran-2-yl)prop-2-enoic acid is sourced from PubChem (CID 901443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).