2-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)acetic acid

C11H14O3 — CID 84665374

IUPAC2-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)acetic acid
SMILESCc1c(CC(=O)O)oc2c1CCCC2
InChIInChI=1S/C11H14O3/c1-7-8-4-2-3-5-9(8)14-10(7)6-11(12)13/h2-6H2,1H3,(H,12,13)
InChIKeyVHOIVDLHJBSJLF-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.09
Rot. Bonds2

About 2-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)acetic acid

2-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)acetic acid (PubChem CID 84665374) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)acetic acid
PubChem CID84665374
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)acetic acid
SMILESCc1c(CC(=O)O)oc2c1CCCC2
InChIInChI=1S/C11H14O3/c1-7-8-4-2-3-5-9(8)14-10(7)6-11(12)13/h2-6H2,1H3,(H,12,13)
InChIKeyVHOIVDLHJBSJLF-UHFFFAOYSA-N
XLogP2.09
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)acetic acid?
The IUPAC name of 2-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)acetic acid (CID 84665374) is 2-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)acetic acid.
What is the SMILES notation for 2-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)acetic acid?
The canonical SMILES for 2-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)acetic acid is Cc1c(CC(=O)O)oc2c1CCCC2.
What is the InChIKey of 2-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)acetic acid?
The InChIKey is VHOIVDLHJBSJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7-8-4-2-3-5-9(8)14-10(7)6-11(12)13/h2-6H2,1H3,(H,12,13).
What are the key properties of 2-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)acetic acid?
2-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)acetic acid has a molecular weight of 194.23 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)acetic acid is sourced from PubChem (CID 84665374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).