2-(furan-2-ylmethyl)butanedioic acid

C9H10O5 — CID 22603395

IUPAC2-(furan-2-ylmethyl)butanedioic acid
SMILESO=C(O)CC(Cc1ccco1)C(=O)O
InChIInChI=1S/C9H10O5/c10-8(11)5-6(9(12)13)4-7-2-1-3-14-7/h1-3,6H,4-5H2,(H,10,11)(H,12,13)
InChIKeyLWIREFCMRJKVEC-UHFFFAOYSA-N
MW198.17 g/mol
LogP1.00
Rot. Bonds5

About 2-(furan-2-ylmethyl)butanedioic acid

2-(furan-2-ylmethyl)butanedioic acid (PubChem CID 22603395) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)butanedioic acid.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)butanedioic acid
PubChem CID22603395
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name2-(furan-2-ylmethyl)butanedioic acid
SMILESO=C(O)CC(Cc1ccco1)C(=O)O
InChIInChI=1S/C9H10O5/c10-8(11)5-6(9(12)13)4-7-2-1-3-14-7/h1-3,6H,4-5H2,(H,10,11)(H,12,13)
InChIKeyLWIREFCMRJKVEC-UHFFFAOYSA-N
XLogP1.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyl)butanedioic acid?
The IUPAC name of 2-(furan-2-ylmethyl)butanedioic acid (CID 22603395) is 2-(furan-2-ylmethyl)butanedioic acid.
What is the SMILES notation for 2-(furan-2-ylmethyl)butanedioic acid?
The canonical SMILES for 2-(furan-2-ylmethyl)butanedioic acid is O=C(O)CC(Cc1ccco1)C(=O)O.
What is the InChIKey of 2-(furan-2-ylmethyl)butanedioic acid?
The InChIKey is LWIREFCMRJKVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c10-8(11)5-6(9(12)13)4-7-2-1-3-14-7/h1-3,6H,4-5H2,(H,10,11)(H,12,13).
What are the key properties of 2-(furan-2-ylmethyl)butanedioic acid?
2-(furan-2-ylmethyl)butanedioic acid has a molecular weight of 198.17 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)butanedioic acid is sourced from PubChem (CID 22603395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).