3-methyl-2-(5-methylfuran-2-yl)pentanoic acid

C11H16O3 — CID 112708912

IUPAC3-methyl-2-(5-methylfuran-2-yl)pentanoic acid
SMILESCCC(C)C(C(=O)O)c1ccc(C)o1
InChIInChI=1S/C11H16O3/c1-4-7(2)10(11(12)13)9-6-5-8(3)14-9/h5-7,10H,4H2,1-3H3,(H,12,13)
InChIKeyFGXOBIOCUQXETC-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.80
Rot. Bonds4

About 3-methyl-2-(5-methylfuran-2-yl)pentanoic acid

3-methyl-2-(5-methylfuran-2-yl)pentanoic acid (PubChem CID 112708912) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-methyl-2-(5-methylfuran-2-yl)pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(5-methylfuran-2-yl)pentanoic acid
PubChem CID112708912
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-methyl-2-(5-methylfuran-2-yl)pentanoic acid
SMILESCCC(C)C(C(=O)O)c1ccc(C)o1
InChIInChI=1S/C11H16O3/c1-4-7(2)10(11(12)13)9-6-5-8(3)14-9/h5-7,10H,4H2,1-3H3,(H,12,13)
InChIKeyFGXOBIOCUQXETC-UHFFFAOYSA-N
XLogP2.80
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(5-methylfuran-2-yl)butanoic acid
CID 28791563
2-(4-hydroxyphenyl)-3-methylpentanoic acid
CID 83820428
ethyl (2R)-2-(methoxycarbonylamino)-2-(5-methylfuran-2-yl)acetate
CID 11096752
2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid
CID 65058039
1-(5-methylfuran-2-yl)propan-1-ol
CID 14570731
ethyl 2-[1-(5-methylfuran-2-yl)ethylamino]-2-phenylacetate
CID 103602127
2-(5-methylfuran-2-yl)-3-(4-methylphenoxy)propanoic acid
CID 117241071
ethyl 2-amino-5-(5-methylfuran-2-yl)hexanoate
CID 170884770
(2S)-2-(5-methylfuran-2-yl)butan-1-ol
CID 58330576
3-(4-methoxyphenoxy)-2-(5-methylfuran-2-yl)propanoic acid
CID 117241110
2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]propanoic acid
CID 54958457
ethyl 2-[1-(5-methylfuran-2-yl)ethylamino]pentanoate
CID 83038809

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(5-methylfuran-2-yl)pentanoic acid?
The IUPAC name of 3-methyl-2-(5-methylfuran-2-yl)pentanoic acid (CID 112708912) is 3-methyl-2-(5-methylfuran-2-yl)pentanoic acid.
What is the SMILES notation for 3-methyl-2-(5-methylfuran-2-yl)pentanoic acid?
The canonical SMILES for 3-methyl-2-(5-methylfuran-2-yl)pentanoic acid is CCC(C)C(C(=O)O)c1ccc(C)o1.
What is the InChIKey of 3-methyl-2-(5-methylfuran-2-yl)pentanoic acid?
The InChIKey is FGXOBIOCUQXETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-7(2)10(11(12)13)9-6-5-8(3)14-9/h5-7,10H,4H2,1-3H3,(H,12,13).
What are the key properties of 3-methyl-2-(5-methylfuran-2-yl)pentanoic acid?
3-methyl-2-(5-methylfuran-2-yl)pentanoic acid has a molecular weight of 196.25 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(5-methylfuran-2-yl)pentanoic acid is sourced from PubChem (CID 112708912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).