(2E,4E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhexa-2,4-dienoic acid

C14H16O5 — CID 11043633

IUPAC(2E,4E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhexa-2,4-dienoic acid
SMILESCOc1cc(/C(C)=C/C(C)=C/C(=O)O)oc(=O)c1C
InChIInChI=1S/C14H16O5/c1-8(6-13(15)16)5-9(2)11-7-12(18-4)10(3)14(17)19-11/h5-7H,1-4H3,(H,15,16)/b8-6+,9-5+
InChIKeyPKDNRNGILXMLIA-RFSWUZDDSA-N
MW264.28 g/mol
LogP2.39
Rot. Bonds4

About (2E,4E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhexa-2,4-dienoic acid

(2E,4E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhexa-2,4-dienoic acid (PubChem CID 11043633) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2E,4E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhexa-2,4-dienoic acid
PubChem CID11043633
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(2E,4E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhexa-2,4-dienoic acid
SMILESCOc1cc(/C(C)=C/C(C)=C/C(=O)O)oc(=O)c1C
InChIInChI=1S/C14H16O5/c1-8(6-13(15)16)5-9(2)11-7-12(18-4)10(3)14(17)19-11/h5-7H,1-4H3,(H,15,16)/b8-6+,9-5+
InChIKeyPKDNRNGILXMLIA-RFSWUZDDSA-N
XLogP2.39
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one
CID 54678494
4,6-Dimethyl-5-formylpyran-2-one
CID 95775
2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester
CID 170485
ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 76918
Nectriapyrone
CID 5358550
Fumigermin
CID 54717357
4-Hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one
CID 54679299
Nigerapyrone D
CID 53483953
Nigerapyrone E
CID 53483954
Nigerapyrone C
CID 53493728
4-Methyl-6-(2-methylprop-1-en-1-yl)-2H-pyran-2-one
CID 13480869
Cladobotrin VI
CID 10059573

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhexa-2,4-dienoic acid (CID 11043633) is (2E,4E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhexa-2,4-dienoic acid is COc1cc(/C(C)=C/C(C)=C/C(=O)O)oc(=O)c1C.
What is the InChIKey of (2E,4E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhexa-2,4-dienoic acid?
The InChIKey is PKDNRNGILXMLIA-RFSWUZDDSA-N. The full InChI is InChI=1S/C14H16O5/c1-8(6-13(15)16)5-9(2)11-7-12(18-4)10(3)14(17)19-11/h5-7H,1-4H3,(H,15,16)/b8-6+,9-5+.
What are the key properties of (2E,4E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhexa-2,4-dienoic acid?
(2E,4E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhexa-2,4-dienoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhexa-2,4-dienoic acid is sourced from PubChem (CID 11043633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).