5-methyl-2,5-dihydrofuran-2-carboxylic acid

C6H8O3 — CID 12634720

IUPAC5-methyl-2,5-dihydrofuran-2-carboxylic acid
SMILESCC1C=CC(C(=O)O)O1
InChIInChI=1S/C6H8O3/c1-4-2-3-5(9-4)6(7)8/h2-5H,1H3,(H,7,8)
InChIKeyVOWCWCMHSZKFTA-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.41
Rot. Bonds1

About 5-methyl-2,5-dihydrofuran-2-carboxylic acid

5-methyl-2,5-dihydrofuran-2-carboxylic acid (PubChem CID 12634720) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 5-methyl-2,5-dihydrofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2,5-dihydrofuran-2-carboxylic acid
PubChem CID12634720
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name5-methyl-2,5-dihydrofuran-2-carboxylic acid
SMILESCC1C=CC(C(=O)O)O1
InChIInChI=1S/C6H8O3/c1-4-2-3-5(9-4)6(7)8/h2-5H,1H3,(H,7,8)
InChIKeyVOWCWCMHSZKFTA-UHFFFAOYSA-N
XLogP0.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,5-Dihydro-2-furancarboxylic acid
CID 12200717
2-Methoxybut-3-enoic acid
CID 14067219
3,6-dihydro-2H-pyran-2-carboxylic acid
CID 14139962
(E)-hex-2-enyl lactate
CID 6366079
Methyl 2,5-dihydrofuran-2-carboxylate
CID 12634722
trans-2-Hexenyl lactate
CID 3020789
Propanoic acid, 2-hydroxy-, 2-hexenyl ester, (Z)-
CID 44149409
5-Hydroxy-2,5-dihydropyran-6-one
CID 11983869
ethyl (E,2R)-2-hydroxypent-3-enoate
CID 88882465
trans-5-Methyl-2,5-dihydro-2-furoic acid
CID 96005265
Methyl trans-2,5,6-trihydroxy-3-hexenoate
CID 124135930
5-methyl-2H-furan-5-carboxylic acid
CID 12200718

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,5-dihydrofuran-2-carboxylic acid?
The IUPAC name of 5-methyl-2,5-dihydrofuran-2-carboxylic acid (CID 12634720) is 5-methyl-2,5-dihydrofuran-2-carboxylic acid.
What is the SMILES notation for 5-methyl-2,5-dihydrofuran-2-carboxylic acid?
The canonical SMILES for 5-methyl-2,5-dihydrofuran-2-carboxylic acid is CC1C=CC(C(=O)O)O1.
What is the InChIKey of 5-methyl-2,5-dihydrofuran-2-carboxylic acid?
The InChIKey is VOWCWCMHSZKFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-4-2-3-5(9-4)6(7)8/h2-5H,1H3,(H,7,8).
What are the key properties of 5-methyl-2,5-dihydrofuran-2-carboxylic acid?
5-methyl-2,5-dihydrofuran-2-carboxylic acid has a molecular weight of 128.13 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,5-dihydrofuran-2-carboxylic acid is sourced from PubChem (CID 12634720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).