2-[(2S)-5-butyl-3-oxofuran-2-yl]acetic acid

C10H14O4 — CID 636601

IUPAC2-[(2S)-5-butyl-3-oxofuran-2-yl]acetic acid
SMILESCCCCC1=CC(=O)[C@H](CC(=O)O)O1
InChIInChI=1S/C10H14O4/c1-2-3-4-7-5-8(11)9(14-7)6-10(12)13/h5,9H,2-4,6H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeySVNKCHWDJBIZMI-VIFPVBQESA-N
MW198.22 g/mol
LogP1.50
Rot. Bonds5

About 2-[(2S)-5-butyl-3-oxofuran-2-yl]acetic acid

2-[(2S)-5-butyl-3-oxofuran-2-yl]acetic acid (PubChem CID 636601) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-[(2S)-5-butyl-3-oxofuran-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-5-butyl-3-oxofuran-2-yl]acetic acid
PubChem CID636601
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-[(2S)-5-butyl-3-oxofuran-2-yl]acetic acid
SMILESCCCCC1=CC(=O)[C@H](CC(=O)O)O1
InChIInChI=1S/C10H14O4/c1-2-3-4-7-5-8(11)9(14-7)6-10(12)13/h5,9H,2-4,6H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeySVNKCHWDJBIZMI-VIFPVBQESA-N
XLogP1.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-heptyl-3-oxofuran-2-yl)acetic acid
CID 86240267
5-butyl-2-(2-hydroxyethyl)furan-3-one
CID 54671487
2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxo-1,4-dioxan-2-yl]acetic acid
CID 151015112
2-(3-tert-butyl-5-oxo-2H-furan-2-yl)acetic acid
CID 11148303
2-(3-bromo-5-oxo-2H-furan-2-yl)acetic acid
CID 14602994
6-butyl-2-hexyl-2,3-dihydropyran-4-one
CID 86057082
3-butyl-6-pentyl-2,3-dihydropyran-4-one
CID 10561126
4-butyl-1,3-dioxole-2-carbaldehyde
CID 174516282
2-(2-methyl-5-oxo-1,3,2-dioxaborolan-4-yl)acetic acid
CID 147341077
2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid
CID 782715
2-(4-bromo-3-methyl-5-oxo-2H-furan-2-yl)acetic acid
CID 10728431
2-(2-oxo-1-pentyl-5H-4,1-benzoxazepin-3-yl)acetic acid
CID 140970258

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-butyl-3-oxofuran-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-5-butyl-3-oxofuran-2-yl]acetic acid (CID 636601) is 2-[(2S)-5-butyl-3-oxofuran-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-5-butyl-3-oxofuran-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-5-butyl-3-oxofuran-2-yl]acetic acid is CCCCC1=CC(=O)[C@H](CC(=O)O)O1.
What is the InChIKey of 2-[(2S)-5-butyl-3-oxofuran-2-yl]acetic acid?
The InChIKey is SVNKCHWDJBIZMI-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14O4/c1-2-3-4-7-5-8(11)9(14-7)6-10(12)13/h5,9H,2-4,6H2,1H3,(H,12,13)/t9-/m0/s1.
What are the key properties of 2-[(2S)-5-butyl-3-oxofuran-2-yl]acetic acid?
2-[(2S)-5-butyl-3-oxofuran-2-yl]acetic acid has a molecular weight of 198.22 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-5-butyl-3-oxofuran-2-yl]acetic acid is sourced from PubChem (CID 636601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).