2-[3-(2-methylbutan-2-yl)-5-oxo-2H-furan-2-yl]acetic acid

C11H16O4 — CID 102599421

IUPAC2-[3-(2-methylbutan-2-yl)-5-oxo-2H-furan-2-yl]acetic acid
SMILESCCC(C)(C)C1=CC(=O)OC1CC(=O)O
InChIInChI=1S/C11H16O4/c1-4-11(2,3)7-5-10(14)15-8(7)6-9(12)13/h5,8H,4,6H2,1-3H3,(H,12,13)
InChIKeyVNNMAWUZJXQZNQ-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.75
Rot. Bonds4

About 2-[3-(2-methylbutan-2-yl)-5-oxo-2H-furan-2-yl]acetic acid

2-[3-(2-methylbutan-2-yl)-5-oxo-2H-furan-2-yl]acetic acid (PubChem CID 102599421) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-[3-(2-methylbutan-2-yl)-5-oxo-2H-furan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-methylbutan-2-yl)-5-oxo-2H-furan-2-yl]acetic acid
PubChem CID102599421
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-[3-(2-methylbutan-2-yl)-5-oxo-2H-furan-2-yl]acetic acid
SMILESCCC(C)(C)C1=CC(=O)OC1CC(=O)O
InChIInChI=1S/C11H16O4/c1-4-11(2,3)7-5-10(14)15-8(7)6-9(12)13/h5,8H,4,6H2,1-3H3,(H,12,13)
InChIKeyVNNMAWUZJXQZNQ-UHFFFAOYSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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[(E)-3-[(2R,3R,4S)-4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl]but-2-enyl] acetate
CID 155523764
Kallosin A
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Vibralactone E
CID 45102017
Vibralactone F
CID 45102018
Acaterin
CID 126830
Helicascolide E
CID 145721061
4-(1-hydroxyhexyl)-2H-furan-5-one
CID 14226622
Methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate
CID 134152353
(4R,7E,11R)-7-methyl-10-propan-2-ylidene-4-prop-1-en-2-yl-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione
CID 14263426
(4R,7Z,11R)-7-methyl-10-propan-2-ylidene-4-prop-1-en-2-yl-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione
CID 14263427
Strobiluric acid
CID 139587346

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylbutan-2-yl)-5-oxo-2H-furan-2-yl]acetic acid?
The IUPAC name of 2-[3-(2-methylbutan-2-yl)-5-oxo-2H-furan-2-yl]acetic acid (CID 102599421) is 2-[3-(2-methylbutan-2-yl)-5-oxo-2H-furan-2-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-methylbutan-2-yl)-5-oxo-2H-furan-2-yl]acetic acid?
The canonical SMILES for 2-[3-(2-methylbutan-2-yl)-5-oxo-2H-furan-2-yl]acetic acid is CCC(C)(C)C1=CC(=O)OC1CC(=O)O.
What is the InChIKey of 2-[3-(2-methylbutan-2-yl)-5-oxo-2H-furan-2-yl]acetic acid?
The InChIKey is VNNMAWUZJXQZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-11(2,3)7-5-10(14)15-8(7)6-9(12)13/h5,8H,4,6H2,1-3H3,(H,12,13).
What are the key properties of 2-[3-(2-methylbutan-2-yl)-5-oxo-2H-furan-2-yl]acetic acid?
2-[3-(2-methylbutan-2-yl)-5-oxo-2H-furan-2-yl]acetic acid has a molecular weight of 212.24 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylbutan-2-yl)-5-oxo-2H-furan-2-yl]acetic acid is sourced from PubChem (CID 102599421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).