(5E)-5-ethylidene-2,3-dimethyl-6-oxopyran-2-carboxylic acid

C10H12O4 — CID 5373208

IUPAC(5E)-5-ethylidene-2,3-dimethyl-6-oxopyran-2-carboxylic acid
SMILESC/C=C1\C=C(C)C(C)(C(=O)O)OC1=O
InChIInChI=1S/C10H12O4/c1-4-7-5-6(2)10(3,9(12)13)14-8(7)11/h4-5H,1-3H3,(H,12,13)/b7-4+
InChIKeyFIUFNZNVZDLYHQ-QPJJXVBHSA-N
MW196.20 g/mol
LogP1.28
Rot. Bonds1

About (5E)-5-ethylidene-2,3-dimethyl-6-oxopyran-2-carboxylic acid

(5E)-5-ethylidene-2,3-dimethyl-6-oxopyran-2-carboxylic acid (PubChem CID 5373208) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (5E)-5-ethylidene-2,3-dimethyl-6-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name(5E)-5-ethylidene-2,3-dimethyl-6-oxopyran-2-carboxylic acid
PubChem CID5373208
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(5E)-5-ethylidene-2,3-dimethyl-6-oxopyran-2-carboxylic acid
SMILESC/C=C1\C=C(C)C(C)(C(=O)O)OC1=O
InChIInChI=1S/C10H12O4/c1-4-7-5-6(2)10(3,9(12)13)14-8(7)11/h4-5H,1-3H3,(H,12,13)/b7-4+
InChIKeyFIUFNZNVZDLYHQ-QPJJXVBHSA-N
XLogP1.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (5E)-5-ethylidene-2,3-dimethyl-6-oxopyran-2-carboxylic acid?
The IUPAC name of (5E)-5-ethylidene-2,3-dimethyl-6-oxopyran-2-carboxylic acid (CID 5373208) is (5E)-5-ethylidene-2,3-dimethyl-6-oxopyran-2-carboxylic acid.
What is the SMILES notation for (5E)-5-ethylidene-2,3-dimethyl-6-oxopyran-2-carboxylic acid?
The canonical SMILES for (5E)-5-ethylidene-2,3-dimethyl-6-oxopyran-2-carboxylic acid is C/C=C1\C=C(C)C(C)(C(=O)O)OC1=O.
What is the InChIKey of (5E)-5-ethylidene-2,3-dimethyl-6-oxopyran-2-carboxylic acid?
The InChIKey is FIUFNZNVZDLYHQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H12O4/c1-4-7-5-6(2)10(3,9(12)13)14-8(7)11/h4-5H,1-3H3,(H,12,13)/b7-4+.
What are the key properties of (5E)-5-ethylidene-2,3-dimethyl-6-oxopyran-2-carboxylic acid?
(5E)-5-ethylidene-2,3-dimethyl-6-oxopyran-2-carboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-ethylidene-2,3-dimethyl-6-oxopyran-2-carboxylic acid is sourced from PubChem (CID 5373208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).