(2S)-2-(furan-2-ylmethyl)butanoic acid

C9H12O3 — CID 38989143

IUPAC(2S)-2-(furan-2-ylmethyl)butanoic acid
SMILESCC[C@@H](Cc1ccco1)C(=O)O
InChIInChI=1S/C9H12O3/c1-2-7(9(10)11)6-8-4-3-5-12-8/h3-5,7H,2,6H2,1H3,(H,10,11)/t7-/m0/s1
InChIKeyQUOHDJCSGPDTTF-ZETCQYMHSA-N
MW168.19 g/mol
LogP1.93
Rot. Bonds4

About (2S)-2-(furan-2-ylmethyl)butanoic acid

(2S)-2-(furan-2-ylmethyl)butanoic acid (PubChem CID 38989143) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (2S)-2-(furan-2-ylmethyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(furan-2-ylmethyl)butanoic acid
PubChem CID38989143
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(2S)-2-(furan-2-ylmethyl)butanoic acid
SMILESCC[C@@H](Cc1ccco1)C(=O)O
InChIInChI=1S/C9H12O3/c1-2-7(9(10)11)6-8-4-3-5-12-8/h3-5,7H,2,6H2,1H3,(H,10,11)/t7-/m0/s1
InChIKeyQUOHDJCSGPDTTF-ZETCQYMHSA-N
XLogP1.93
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(furan-2-ylmethyl)-3-thiophen-2-ylpropanoic acid
CID 15571614
3-ethyl-1-(furan-2-yl)pentan-2-one
CID 115795583
2-(2-methylpropyl)furan;propanoic acid
CID 158583493
2-(furan-2-ylmethyl)-3-(3-methoxyphenyl)propanoic acid
CID 63000304
2-[(furan-2-ylmethylcarbamoylamino)methyl]butanoic acid
CID 65217978
(2R)-2-(furan-2-ylmethyl)-3-methoxy-3-oxopropanoic acid
CID 97184369
4-ethyl-1-(furan-2-yl)hexan-3-one
CID 105117415
ethyl 2-(aminomethyl)-3-(furan-2-yl)propanoate
CID 43148329
2,3-bis(furan-2-yl)propanoic acid
CID 151762874
(2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate
CID 42329415
2-(2-ethylbutyl)furan
CID 68844643
3-(furan-2-ylmethyl)pentane-2,4-dione
CID 101387929

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(furan-2-ylmethyl)butanoic acid?
The IUPAC name of (2S)-2-(furan-2-ylmethyl)butanoic acid (CID 38989143) is (2S)-2-(furan-2-ylmethyl)butanoic acid.
What is the SMILES notation for (2S)-2-(furan-2-ylmethyl)butanoic acid?
The canonical SMILES for (2S)-2-(furan-2-ylmethyl)butanoic acid is CC[C@@H](Cc1ccco1)C(=O)O.
What is the InChIKey of (2S)-2-(furan-2-ylmethyl)butanoic acid?
The InChIKey is QUOHDJCSGPDTTF-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-7(9(10)11)6-8-4-3-5-12-8/h3-5,7H,2,6H2,1H3,(H,10,11)/t7-/m0/s1.
What are the key properties of (2S)-2-(furan-2-ylmethyl)butanoic acid?
(2S)-2-(furan-2-ylmethyl)butanoic acid has a molecular weight of 168.19 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(furan-2-ylmethyl)butanoic acid is sourced from PubChem (CID 38989143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).