4-[5-(2-carboxyethyl)-4-methylfuran-2-yl]butanoic acid

C12H16O5 — CID 134812133

IUPAC4-[5-(2-carboxyethyl)-4-methylfuran-2-yl]butanoic acid
SMILESCc1cc(CCCC(=O)O)oc1CCC(=O)O
InChIInChI=1S/C12H16O5/c1-8-7-9(3-2-4-11(13)14)17-10(8)5-6-12(15)16/h7H,2-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyHZVYFXMSXIRDBK-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.01
Rot. Bonds7

About 4-[5-(2-carboxyethyl)-4-methylfuran-2-yl]butanoic acid

4-[5-(2-carboxyethyl)-4-methylfuran-2-yl]butanoic acid (PubChem CID 134812133) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-[5-(2-carboxyethyl)-4-methylfuran-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(2-carboxyethyl)-4-methylfuran-2-yl]butanoic acid
PubChem CID134812133
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name4-[5-(2-carboxyethyl)-4-methylfuran-2-yl]butanoic acid
SMILESCc1cc(CCCC(=O)O)oc1CCC(=O)O
InChIInChI=1S/C12H16O5/c1-8-7-9(3-2-4-11(13)14)17-10(8)5-6-12(15)16/h7H,2-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyHZVYFXMSXIRDBK-UHFFFAOYSA-N
XLogP2.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ircinin 1
CID 54702820
Bipinnatin J
CID 5470115
3-[5-(4-Methoxyphenyl)furan-2-yl]propanoic acid
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5-Phenylfuran-2-carboxylic acid
CID 736255
3-(5-Phenylfuran-2-yl)propanoic acid
CID 593970
3-(5-Formyl-2-furyl)benzoic acid
CID 612216
lipidyl pseudopterane D
CID 25147574
Bipinnatin K
CID 24853539
Ircinin
CID 54679359
5-(4-Methylphenyl)-2-furoic acid
CID 854664
Ethyl 6-(furan-2-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 659443
3-(5-p-Tolyl-furan-2-yl)-propionic acid
CID 797772

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-carboxyethyl)-4-methylfuran-2-yl]butanoic acid?
The IUPAC name of 4-[5-(2-carboxyethyl)-4-methylfuran-2-yl]butanoic acid (CID 134812133) is 4-[5-(2-carboxyethyl)-4-methylfuran-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(2-carboxyethyl)-4-methylfuran-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(2-carboxyethyl)-4-methylfuran-2-yl]butanoic acid is Cc1cc(CCCC(=O)O)oc1CCC(=O)O.
What is the InChIKey of 4-[5-(2-carboxyethyl)-4-methylfuran-2-yl]butanoic acid?
The InChIKey is HZVYFXMSXIRDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-8-7-9(3-2-4-11(13)14)17-10(8)5-6-12(15)16/h7H,2-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-[5-(2-carboxyethyl)-4-methylfuran-2-yl]butanoic acid?
4-[5-(2-carboxyethyl)-4-methylfuran-2-yl]butanoic acid has a molecular weight of 240.25 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-carboxyethyl)-4-methylfuran-2-yl]butanoic acid is sourced from PubChem (CID 134812133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).