4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid

C10H16O3 — CID 117273264

IUPAC4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid
SMILESCC1C(C(=O)O)CCC2OCCC21
InChIInChI=1S/C10H16O3/c1-6-7-4-5-13-9(7)3-2-8(6)10(11)12/h6-9H,2-5H2,1H3,(H,11,12)
InChIKeyXJCNDVIIPZYKCO-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.52
Rot. Bonds1

About 4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid

4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid (PubChem CID 117273264) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid
PubChem CID117273264
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid
SMILESCC1C(C(=O)O)CCC2OCCC21
InChIInChI=1S/C10H16O3/c1-6-7-4-5-13-9(7)3-2-8(6)10(11)12/h6-9H,2-5H2,1H3,(H,11,12)
InChIKeyXJCNDVIIPZYKCO-UHFFFAOYSA-N
XLogP1.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid?
The IUPAC name of 4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid (CID 117273264) is 4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid is CC1C(C(=O)O)CCC2OCCC21.
What is the InChIKey of 4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid?
The InChIKey is XJCNDVIIPZYKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-7-4-5-13-9(7)3-2-8(6)10(11)12/h6-9H,2-5H2,1H3,(H,11,12).
What are the key properties of 4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid?
4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid has a molecular weight of 184.23 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 117273264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).