3-(2,3-dimethyl-1-benzofuran-7-yl)pentanedioic acid

C15H16O5 — CID 23468815

IUPAC3-(2,3-dimethyl-1-benzofuran-7-yl)pentanedioic acid
SMILESCc1oc2c(C(CC(=O)O)CC(=O)O)cccc2c1C
InChIInChI=1S/C15H16O5/c1-8-9(2)20-15-11(8)4-3-5-12(15)10(6-13(16)17)7-14(18)19/h3-5,10H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCHDDHTFKMHTLFT-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.08
Rot. Bonds5

About 3-(2,3-dimethyl-1-benzofuran-7-yl)pentanedioic acid

3-(2,3-dimethyl-1-benzofuran-7-yl)pentanedioic acid (PubChem CID 23468815) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-(2,3-dimethyl-1-benzofuran-7-yl)pentanedioic acid.

Molecular Properties

Compound Name3-(2,3-dimethyl-1-benzofuran-7-yl)pentanedioic acid
PubChem CID23468815
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name3-(2,3-dimethyl-1-benzofuran-7-yl)pentanedioic acid
SMILESCc1oc2c(C(CC(=O)O)CC(=O)O)cccc2c1C
InChIInChI=1S/C15H16O5/c1-8-9(2)20-15-11(8)4-3-5-12(15)10(6-13(16)17)7-14(18)19/h3-5,10H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCHDDHTFKMHTLFT-UHFFFAOYSA-N
XLogP3.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethyl-1-benzofuran-7-yl)pentanedioic acid?
The IUPAC name of 3-(2,3-dimethyl-1-benzofuran-7-yl)pentanedioic acid (CID 23468815) is 3-(2,3-dimethyl-1-benzofuran-7-yl)pentanedioic acid.
What is the SMILES notation for 3-(2,3-dimethyl-1-benzofuran-7-yl)pentanedioic acid?
The canonical SMILES for 3-(2,3-dimethyl-1-benzofuran-7-yl)pentanedioic acid is Cc1oc2c(C(CC(=O)O)CC(=O)O)cccc2c1C.
What is the InChIKey of 3-(2,3-dimethyl-1-benzofuran-7-yl)pentanedioic acid?
The InChIKey is CHDDHTFKMHTLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-8-9(2)20-15-11(8)4-3-5-12(15)10(6-13(16)17)7-14(18)19/h3-5,10H,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-(2,3-dimethyl-1-benzofuran-7-yl)pentanedioic acid?
3-(2,3-dimethyl-1-benzofuran-7-yl)pentanedioic acid has a molecular weight of 276.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethyl-1-benzofuran-7-yl)pentanedioic acid is sourced from PubChem (CID 23468815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).