3-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxylic acid

C17H22O3 — CID 66391779

About 3-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxylic acid

3-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 66391779) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxylic acid
• PubChem CID: 66391779
• Molecular Formula: C17H22O3
• Molecular Weight: 274.36 g/mol
• Exact Mass: 274.16
• IUPAC Name: 3-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxylic acid
• SMILES: Cc1ccc2c(c1)CC(CC1(C(=O)O)CCC(C)C1)O2
• InChI: InChI=1S/C17H22O3/c1-11-3-4-15-13(7-11)8-14(20-15)10-17(16(18)19)6-5-12(2)9-17/h3-4,7,12,14H,5-6,8-10H2,1-2H3,(H,18,19)
• InChIKey: LCDVITCPMZUAAK-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	274.36
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 3-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxylic acid (CID 66391779) is 3-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 3-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 3-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxylic acid is Cc1ccc2c(c1)CC(CC1(C(=O)O)CCC(C)C1)O2.

What is the InChIKey of 3-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxylic acid?

The InChIKey is LCDVITCPMZUAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-11-3-4-15-13(7-11)8-14(20-15)10-17(16(18)19)6-5-12(2)9-17/h3-4,7,12,14H,5-6,8-10H2,1-2H3,(H,18,19).

What are the key properties of 3-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxylic acid?

3-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66391779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).