2-(2,4-dimethyl-6-oxopyran-3-yl)acetic acid

C9H10O4 — CID 54063885

IUPAC2-(2,4-dimethyl-6-oxopyran-3-yl)acetic acid
SMILESCc1cc(=O)oc(C)c1CC(=O)O
InChIInChI=1S/C9H10O4/c1-5-3-9(12)13-6(2)7(5)4-8(10)11/h3H,4H2,1-2H3,(H,10,11)
InChIKeyMBPPANGDKWDDRZ-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.88
Rot. Bonds2

About 2-(2,4-dimethyl-6-oxopyran-3-yl)acetic acid

2-(2,4-dimethyl-6-oxopyran-3-yl)acetic acid (PubChem CID 54063885) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 2-(2,4-dimethyl-6-oxopyran-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2,4-dimethyl-6-oxopyran-3-yl)acetic acid
PubChem CID54063885
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name2-(2,4-dimethyl-6-oxopyran-3-yl)acetic acid
SMILESCc1cc(=O)oc(C)c1CC(=O)O
InChIInChI=1S/C9H10O4/c1-5-3-9(12)13-6(2)7(5)4-8(10)11/h3H,4H2,1-2H3,(H,10,11)
InChIKeyMBPPANGDKWDDRZ-UHFFFAOYSA-N
XLogP0.88
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-6-oxopyran-3-yl)acetic acid?
The IUPAC name of 2-(2,4-dimethyl-6-oxopyran-3-yl)acetic acid (CID 54063885) is 2-(2,4-dimethyl-6-oxopyran-3-yl)acetic acid.
What is the SMILES notation for 2-(2,4-dimethyl-6-oxopyran-3-yl)acetic acid?
The canonical SMILES for 2-(2,4-dimethyl-6-oxopyran-3-yl)acetic acid is Cc1cc(=O)oc(C)c1CC(=O)O.
What is the InChIKey of 2-(2,4-dimethyl-6-oxopyran-3-yl)acetic acid?
The InChIKey is MBPPANGDKWDDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-5-3-9(12)13-6(2)7(5)4-8(10)11/h3H,4H2,1-2H3,(H,10,11).
What are the key properties of 2-(2,4-dimethyl-6-oxopyran-3-yl)acetic acid?
2-(2,4-dimethyl-6-oxopyran-3-yl)acetic acid has a molecular weight of 182.17 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-6-oxopyran-3-yl)acetic acid is sourced from PubChem (CID 54063885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).