1,2,3,4a-tetrahydrocyclopenta[b][1]benzofuran-3a-carboxylic acid

C12H12O3 — CID 67894834

IUPAC1,2,3,4a-tetrahydrocyclopenta[b][1]benzofuran-3a-carboxylic acid
SMILESO=C(O)C12CCCC1=C1C=CC=CC1O2
InChIInChI=1S/C12H12O3/c13-11(14)12-7-3-5-9(12)8-4-1-2-6-10(8)15-12/h1-2,4,6,10H,3,5,7H2,(H,13,14)
InChIKeyWBHOUHHOLRQOER-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.82
Rot. Bonds1

About 1,2,3,4a-tetrahydrocyclopenta[b][1]benzofuran-3a-carboxylic acid

1,2,3,4a-tetrahydrocyclopenta[b][1]benzofuran-3a-carboxylic acid (PubChem CID 67894834) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is 1,2,3,4a-tetrahydrocyclopenta[b][1]benzofuran-3a-carboxylic acid.

Molecular Properties

Compound Name1,2,3,4a-tetrahydrocyclopenta[b][1]benzofuran-3a-carboxylic acid
PubChem CID67894834
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name1,2,3,4a-tetrahydrocyclopenta[b][1]benzofuran-3a-carboxylic acid
SMILESO=C(O)C12CCCC1=C1C=CC=CC1O2
InChIInChI=1S/C12H12O3/c13-11(14)12-7-3-5-9(12)8-4-1-2-6-10(8)15-12/h1-2,4,6,10H,3,5,7H2,(H,13,14)
InChIKeyWBHOUHHOLRQOER-UHFFFAOYSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4a-tetrahydrocyclopenta[b][1]benzofuran-3a-carboxylic acid?
The IUPAC name of 1,2,3,4a-tetrahydrocyclopenta[b][1]benzofuran-3a-carboxylic acid (CID 67894834) is 1,2,3,4a-tetrahydrocyclopenta[b][1]benzofuran-3a-carboxylic acid.
What is the SMILES notation for 1,2,3,4a-tetrahydrocyclopenta[b][1]benzofuran-3a-carboxylic acid?
The canonical SMILES for 1,2,3,4a-tetrahydrocyclopenta[b][1]benzofuran-3a-carboxylic acid is O=C(O)C12CCCC1=C1C=CC=CC1O2.
What is the InChIKey of 1,2,3,4a-tetrahydrocyclopenta[b][1]benzofuran-3a-carboxylic acid?
The InChIKey is WBHOUHHOLRQOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c13-11(14)12-7-3-5-9(12)8-4-1-2-6-10(8)15-12/h1-2,4,6,10H,3,5,7H2,(H,13,14).
What are the key properties of 1,2,3,4a-tetrahydrocyclopenta[b][1]benzofuran-3a-carboxylic acid?
1,2,3,4a-tetrahydrocyclopenta[b][1]benzofuran-3a-carboxylic acid has a molecular weight of 204.23 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4a-tetrahydrocyclopenta[b][1]benzofuran-3a-carboxylic acid is sourced from PubChem (CID 67894834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).