4-(2-methyl-6-oxopyran-3-yl)butanoic acid

C10H12O4 — CID 75528932

IUPAC4-(2-methyl-6-oxopyran-3-yl)butanoic acid
SMILESCc1oc(=O)ccc1CCCC(=O)O
InChIInChI=1S/C10H12O4/c1-7-8(3-2-4-9(11)12)5-6-10(13)14-7/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyQFJCZUUIDDALPA-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.36
Rot. Bonds4

About 4-(2-methyl-6-oxopyran-3-yl)butanoic acid

4-(2-methyl-6-oxopyran-3-yl)butanoic acid (PubChem CID 75528932) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 4-(2-methyl-6-oxopyran-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-methyl-6-oxopyran-3-yl)butanoic acid
PubChem CID75528932
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name4-(2-methyl-6-oxopyran-3-yl)butanoic acid
SMILESCc1oc(=O)ccc1CCCC(=O)O
InChIInChI=1S/C10H12O4/c1-7-8(3-2-4-9(11)12)5-6-10(13)14-7/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyQFJCZUUIDDALPA-UHFFFAOYSA-N
XLogP1.36
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one
CID 54684273
3-Butyryl-4-hydroxy-6-propyl-2H-pyran-2-one
CID 54715325
5-(2-Oxo-2H-pyran-6-yl)pentanoic acid
CID 15789296
4-Methoxy-6-methyl-5-(3-oxobutyl)-2h-pyran-2-one
CID 102367320
3-Butyl-4-hydroxy-6-propylpyran-2-one
CID 137636218
6-Ethyl-4-hydroxy-3-propylpyran-2-one
CID 137654188
3-Butyl-5-methylidenefuran-2-one
CID 12914774
3,5-Dibutyl-4-hydroxy-6-methylpyran-2-one
CID 54694049
Setosphapyrone C
CID 129884982
Setosphapyrone D
CID 139590085
7-(5-Hexyl-4-hydroxy-6-oxopyran-2-yl)heptanoic acid
CID 168289777
Csypyrone B3
CID 71519961

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-6-oxopyran-3-yl)butanoic acid?
The IUPAC name of 4-(2-methyl-6-oxopyran-3-yl)butanoic acid (CID 75528932) is 4-(2-methyl-6-oxopyran-3-yl)butanoic acid.
What is the SMILES notation for 4-(2-methyl-6-oxopyran-3-yl)butanoic acid?
The canonical SMILES for 4-(2-methyl-6-oxopyran-3-yl)butanoic acid is Cc1oc(=O)ccc1CCCC(=O)O.
What is the InChIKey of 4-(2-methyl-6-oxopyran-3-yl)butanoic acid?
The InChIKey is QFJCZUUIDDALPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-7-8(3-2-4-9(11)12)5-6-10(13)14-7/h5-6H,2-4H2,1H3,(H,11,12).
What are the key properties of 4-(2-methyl-6-oxopyran-3-yl)butanoic acid?
4-(2-methyl-6-oxopyran-3-yl)butanoic acid has a molecular weight of 196.20 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-6-oxopyran-3-yl)butanoic acid is sourced from PubChem (CID 75528932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).