2-(furan-3-ylmethyl)-3-methylbutanoic acid

C10H14O3 — CID 83173003

IUPAC2-(furan-3-ylmethyl)-3-methylbutanoic acid
SMILESCC(C)C(Cc1ccoc1)C(=O)O
InChIInChI=1S/C10H14O3/c1-7(2)9(10(11)12)5-8-3-4-13-6-8/h3-4,6-7,9H,5H2,1-2H3,(H,11,12)
InChIKeyIGAXHDDIZRFUHG-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.18
Rot. Bonds4

About 2-(furan-3-ylmethyl)-3-methylbutanoic acid

2-(furan-3-ylmethyl)-3-methylbutanoic acid (PubChem CID 83173003) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-(furan-3-ylmethyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(furan-3-ylmethyl)-3-methylbutanoic acid
PubChem CID83173003
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-(furan-3-ylmethyl)-3-methylbutanoic acid
SMILESCC(C)C(Cc1ccoc1)C(=O)O
InChIInChI=1S/C10H14O3/c1-7(2)9(10(11)12)5-8-3-4-13-6-8/h3-4,6-7,9H,5H2,1-2H3,(H,11,12)
InChIKeyIGAXHDDIZRFUHG-UHFFFAOYSA-N
XLogP2.18
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(furan-3-ylmethyl)-3-hydroxy-4,4-dimethylpentanoic acid
CID 66735630
2-(furan-3-ylmethyl)pentanoic acid
CID 12573303
4-(furan-3-yl)-3-methylbutan-2-ol
CID 83182885
4-[furan-3-ylmethyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498062
1-(furan-3-yl)butan-2-ol
CID 83171486
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
N-(furan-3-ylmethyl)-N,3-dimethylbutanamide
CID 110868913
2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid
CID 83173129
(2R)-2-[(3-hydroxyphenyl)methyl]-3-methylbutanoic acid
CID 90059046
1-(furan-3-yl)-3-methoxy-4-methylpentan-2-ol
CID 116711977
acetic acid;3-(chloromethyl)furan
CID 174487310
3-(furan-3-yl)-2-methylpropan-1-amine
CID 64666648

Frequently Asked Questions

What is the IUPAC name of 2-(furan-3-ylmethyl)-3-methylbutanoic acid?
The IUPAC name of 2-(furan-3-ylmethyl)-3-methylbutanoic acid (CID 83173003) is 2-(furan-3-ylmethyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(furan-3-ylmethyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(furan-3-ylmethyl)-3-methylbutanoic acid is CC(C)C(Cc1ccoc1)C(=O)O.
What is the InChIKey of 2-(furan-3-ylmethyl)-3-methylbutanoic acid?
The InChIKey is IGAXHDDIZRFUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(2)9(10(11)12)5-8-3-4-13-6-8/h3-4,6-7,9H,5H2,1-2H3,(H,11,12).
What are the key properties of 2-(furan-3-ylmethyl)-3-methylbutanoic acid?
2-(furan-3-ylmethyl)-3-methylbutanoic acid has a molecular weight of 182.22 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-3-ylmethyl)-3-methylbutanoic acid is sourced from PubChem (CID 83173003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).