(E)-3-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)prop-2-enoic acid

C11H12O5 — CID 14077393

IUPAC(E)-3-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)prop-2-enoic acid
SMILESCOc1c(C)c(/C=C/C(=O)O)oc(=O)c1C
InChIInChI=1S/C11H12O5/c1-6-8(4-5-9(12)13)16-11(14)7(2)10(6)15-3/h4-5H,1-3H3,(H,12,13)/b5-4+
InChIKeyFHQHSPYLIZRPEF-SNAWJCMRSA-N
MW224.21 g/mol
LogP1.36
Rot. Bonds3

About (E)-3-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)prop-2-enoic acid

(E)-3-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)prop-2-enoic acid (PubChem CID 14077393) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)prop-2-enoic acid
PubChem CID14077393
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(E)-3-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)prop-2-enoic acid
SMILESCOc1c(C)c(/C=C/C(=O)O)oc(=O)c1C
InChIInChI=1S/C11H12O5/c1-6-8(4-5-9(12)13)16-11(14)7(2)10(6)15-3/h4-5H,1-3H3,(H,12,13)/b5-4+
InChIKeyFHQHSPYLIZRPEF-SNAWJCMRSA-N
XLogP1.36
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.36
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-3,5-dimethyl-6-oxopyran-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)prop-2-enoic acid (CID 14077393) is (E)-3-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)prop-2-enoic acid is COc1c(C)c(/C=C/C(=O)O)oc(=O)c1C.
What is the InChIKey of (E)-3-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)prop-2-enoic acid?
The InChIKey is FHQHSPYLIZRPEF-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H12O5/c1-6-8(4-5-9(12)13)16-11(14)7(2)10(6)15-3/h4-5H,1-3H3,(H,12,13)/b5-4+.
What are the key properties of (E)-3-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)prop-2-enoic acid?
(E)-3-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)prop-2-enoic acid has a molecular weight of 224.21 g/mol, XLogP of 1.36, 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-3,5-dimethyl-6-oxopyran-2-yl)prop-2-enoic acid is sourced from PubChem (CID 14077393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).