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

C16H20O5 — CID 23468902

IUPAC3-(2,3,7-trimethyl-3H-1-benzofuran-2-yl)pentanedioic acid
SMILESCc1cccc2c1OC(C)(C(CC(=O)O)CC(=O)O)C2C
InChIInChI=1S/C16H20O5/c1-9-5-4-6-12-10(2)16(3,21-15(9)12)11(7-13(17)18)8-14(19)20/h4-6,10-11H,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyVVSDNSINLXBYRN-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.82
Rot. Bonds5

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

3-(2,3,7-trimethyl-3H-1-benzofuran-2-yl)pentanedioic acid (PubChem CID 23468902) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-(2,3,7-trimethyl-3H-1-benzofuran-2-yl)pentanedioic acid.

Molecular Properties

Compound Name3-(2,3,7-trimethyl-3H-1-benzofuran-2-yl)pentanedioic acid
PubChem CID23468902
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name3-(2,3,7-trimethyl-3H-1-benzofuran-2-yl)pentanedioic acid
SMILESCc1cccc2c1OC(C)(C(CC(=O)O)CC(=O)O)C2C
InChIInChI=1S/C16H20O5/c1-9-5-4-6-12-10(2)16(3,21-15(9)12)11(7-13(17)18)8-14(19)20/h4-6,10-11H,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyVVSDNSINLXBYRN-UHFFFAOYSA-N
XLogP2.82
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid
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2-(2,3-dimethylphenyl)butanedioic acid
CID 70454411
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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,7-trimethyl-3H-1-benzofuran-2-yl)pentanedioic acid?
The IUPAC name of 3-(2,3,7-trimethyl-3H-1-benzofuran-2-yl)pentanedioic acid (CID 23468902) is 3-(2,3,7-trimethyl-3H-1-benzofuran-2-yl)pentanedioic acid.
What is the SMILES notation for 3-(2,3,7-trimethyl-3H-1-benzofuran-2-yl)pentanedioic acid?
The canonical SMILES for 3-(2,3,7-trimethyl-3H-1-benzofuran-2-yl)pentanedioic acid is Cc1cccc2c1OC(C)(C(CC(=O)O)CC(=O)O)C2C.
What is the InChIKey of 3-(2,3,7-trimethyl-3H-1-benzofuran-2-yl)pentanedioic acid?
The InChIKey is VVSDNSINLXBYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-9-5-4-6-12-10(2)16(3,21-15(9)12)11(7-13(17)18)8-14(19)20/h4-6,10-11H,7-8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-(2,3,7-trimethyl-3H-1-benzofuran-2-yl)pentanedioic acid?
3-(2,3,7-trimethyl-3H-1-benzofuran-2-yl)pentanedioic acid has a molecular weight of 292.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,7-trimethyl-3H-1-benzofuran-2-yl)pentanedioic acid is sourced from PubChem (CID 23468902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).