(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enoic acid

C10H10O5 — CID 156580671

IUPAC(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enoic acid
SMILESCOc1cc(/C(C)=C/C(=O)O)oc(=O)c1
InChIInChI=1S/C10H10O5/c1-6(3-9(11)12)8-4-7(14-2)5-10(13)15-8/h3-5H,1-2H3,(H,11,12)/b6-3+
InChIKeyPPIWEAUGFGHKOU-ZZXKWVIFSA-N
MW210.18 g/mol
LogP1.14
Rot. Bonds3

About (E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enoic acid

(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enoic acid (PubChem CID 156580671) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is (E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enoic acid
PubChem CID156580671
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enoic acid
SMILESCOc1cc(/C(C)=C/C(=O)O)oc(=O)c1
InChIInChI=1S/C10H10O5/c1-6(3-9(11)12)8-4-7(14-2)5-10(13)15-8/h3-5H,1-2H3,(H,11,12)/b6-3+
InChIKeyPPIWEAUGFGHKOU-ZZXKWVIFSA-N
XLogP1.14
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.14
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enoic acid?
The IUPAC name of (E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enoic acid (CID 156580671) is (E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enoic acid?
The canonical SMILES for (E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enoic acid is COc1cc(/C(C)=C/C(=O)O)oc(=O)c1.
What is the InChIKey of (E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enoic acid?
The InChIKey is PPIWEAUGFGHKOU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C10H10O5/c1-6(3-9(11)12)8-4-7(14-2)5-10(13)15-8/h3-5H,1-2H3,(H,11,12)/b6-3+.
What are the key properties of (E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enoic acid?
(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enoic acid has a molecular weight of 210.18 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enoic acid is sourced from PubChem (CID 156580671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).