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

C15H18O3 — CID 66361411

IUPAC1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc2c(c1)CC(CC1(C(=O)O)CCC1)O2
InChIInChI=1S/C15H18O3/c1-10-3-4-13-11(7-10)8-12(18-13)9-15(14(16)17)5-2-6-15/h3-4,7,12H,2,5-6,8-9H2,1H3,(H,16,17)
InChIKeyYQMHWFDUVXWGAM-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.94
Rot. Bonds3

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

1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutane-1-carboxylic acid (PubChem CID 66361411) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutane-1-carboxylic acid
PubChem CID66361411
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc2c(c1)CC(CC1(C(=O)O)CCC1)O2
InChIInChI=1S/C15H18O3/c1-10-3-4-13-11(7-10)8-12(18-13)9-15(14(16)17)5-2-6-15/h3-4,7,12H,2,5-6,8-9H2,1H3,(H,16,17)
InChIKeyYQMHWFDUVXWGAM-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutane-1-carboxylic acid (CID 66361411) is 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutane-1-carboxylic acid is Cc1ccc2c(c1)CC(CC1(C(=O)O)CCC1)O2.
What is the InChIKey of 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is YQMHWFDUVXWGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-10-3-4-13-11(7-10)8-12(18-13)9-15(14(16)17)5-2-6-15/h3-4,7,12H,2,5-6,8-9H2,1H3,(H,16,17).
What are the key properties of 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutane-1-carboxylic acid?
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 66361411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).