1,3,3a,4-tetrahydro-2-benzofuran-1-carboxylic acid

C9H10O3 — CID 66628500

IUPAC1,3,3a,4-tetrahydro-2-benzofuran-1-carboxylic acid
SMILESO=C(O)C1OCC2CC=CC=C21
InChIInChI=1S/C9H10O3/c10-9(11)8-7-4-2-1-3-6(7)5-12-8/h1-2,4,6,8H,3,5H2,(H,10,11)
InChIKeyCIHGCFHLLBQQEG-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.97
Rot. Bonds1

About 1,3,3a,4-tetrahydro-2-benzofuran-1-carboxylic acid

1,3,3a,4-tetrahydro-2-benzofuran-1-carboxylic acid (PubChem CID 66628500) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 1,3,3a,4-tetrahydro-2-benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name1,3,3a,4-tetrahydro-2-benzofuran-1-carboxylic acid
PubChem CID66628500
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name1,3,3a,4-tetrahydro-2-benzofuran-1-carboxylic acid
SMILESO=C(O)C1OCC2CC=CC=C21
InChIInChI=1S/C9H10O3/c10-9(11)8-7-4-2-1-3-6(7)5-12-8/h1-2,4,6,8H,3,5H2,(H,10,11)
InChIKeyCIHGCFHLLBQQEG-UHFFFAOYSA-N
XLogP0.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4-tetrahydro-2-benzofuran-1-carboxylic acid?
The IUPAC name of 1,3,3a,4-tetrahydro-2-benzofuran-1-carboxylic acid (CID 66628500) is 1,3,3a,4-tetrahydro-2-benzofuran-1-carboxylic acid.
What is the SMILES notation for 1,3,3a,4-tetrahydro-2-benzofuran-1-carboxylic acid?
The canonical SMILES for 1,3,3a,4-tetrahydro-2-benzofuran-1-carboxylic acid is O=C(O)C1OCC2CC=CC=C21.
What is the InChIKey of 1,3,3a,4-tetrahydro-2-benzofuran-1-carboxylic acid?
The InChIKey is CIHGCFHLLBQQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-9(11)8-7-4-2-1-3-6(7)5-12-8/h1-2,4,6,8H,3,5H2,(H,10,11).
What are the key properties of 1,3,3a,4-tetrahydro-2-benzofuran-1-carboxylic acid?
1,3,3a,4-tetrahydro-2-benzofuran-1-carboxylic acid has a molecular weight of 166.18 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4-tetrahydro-2-benzofuran-1-carboxylic acid is sourced from PubChem (CID 66628500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).