2-(1-hydroxy-3-methylbutyl)furan-3-carboxylic acid

C10H14O4 — CID 23503257

IUPAC2-(1-hydroxy-3-methylbutyl)furan-3-carboxylic acid
SMILESCC(C)CC(O)c1occc1C(=O)O
InChIInChI=1S/C10H14O4/c1-6(2)5-8(11)9-7(10(12)13)3-4-14-9/h3-4,6,8,11H,5H2,1-2H3,(H,12,13)
InChIKeyPCLVAIDUJOONOA-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.06
Rot. Bonds4

About 2-(1-hydroxy-3-methylbutyl)furan-3-carboxylic acid

2-(1-hydroxy-3-methylbutyl)furan-3-carboxylic acid (PubChem CID 23503257) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(1-hydroxy-3-methylbutyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-hydroxy-3-methylbutyl)furan-3-carboxylic acid
PubChem CID23503257
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-(1-hydroxy-3-methylbutyl)furan-3-carboxylic acid
SMILESCC(C)CC(O)c1occc1C(=O)O
InChIInChI=1S/C10H14O4/c1-6(2)5-8(11)9-7(10(12)13)3-4-14-9/h3-4,6,8,11H,5H2,1-2H3,(H,12,13)
InChIKeyPCLVAIDUJOONOA-UHFFFAOYSA-N
XLogP2.06
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3-methylbutyl)furan-3-carboxylic acid?
The IUPAC name of 2-(1-hydroxy-3-methylbutyl)furan-3-carboxylic acid (CID 23503257) is 2-(1-hydroxy-3-methylbutyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-(1-hydroxy-3-methylbutyl)furan-3-carboxylic acid?
The canonical SMILES for 2-(1-hydroxy-3-methylbutyl)furan-3-carboxylic acid is CC(C)CC(O)c1occc1C(=O)O.
What is the InChIKey of 2-(1-hydroxy-3-methylbutyl)furan-3-carboxylic acid?
The InChIKey is PCLVAIDUJOONOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-6(2)5-8(11)9-7(10(12)13)3-4-14-9/h3-4,6,8,11H,5H2,1-2H3,(H,12,13).
What are the key properties of 2-(1-hydroxy-3-methylbutyl)furan-3-carboxylic acid?
2-(1-hydroxy-3-methylbutyl)furan-3-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3-methylbutyl)furan-3-carboxylic acid is sourced from PubChem (CID 23503257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).