2-(2,2-dimethyl-5-propanoyl-3H-1-benzofuran-7-yl)acetic acid

C15H18O4 — CID 175254558

IUPAC2-(2,2-dimethyl-5-propanoyl-3H-1-benzofuran-7-yl)acetic acid
SMILESCCC(=O)c1cc(CC(=O)O)c2c(c1)CC(C)(C)O2
InChIInChI=1S/C15H18O4/c1-4-12(16)9-5-10(7-13(17)18)14-11(6-9)8-15(2,3)19-14/h5-6H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyOVOLWXRFWGWTHZ-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.62
Rot. Bonds4

About 2-(2,2-dimethyl-5-propanoyl-3H-1-benzofuran-7-yl)acetic acid

2-(2,2-dimethyl-5-propanoyl-3H-1-benzofuran-7-yl)acetic acid (PubChem CID 175254558) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 2-(2,2-dimethyl-5-propanoyl-3H-1-benzofuran-7-yl)acetic acid.

Molecular Properties

Compound Name2-(2,2-dimethyl-5-propanoyl-3H-1-benzofuran-7-yl)acetic acid
PubChem CID175254558
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name2-(2,2-dimethyl-5-propanoyl-3H-1-benzofuran-7-yl)acetic acid
SMILESCCC(=O)c1cc(CC(=O)O)c2c(c1)CC(C)(C)O2
InChIInChI=1S/C15H18O4/c1-4-12(16)9-5-10(7-13(17)18)14-11(6-9)8-15(2,3)19-14/h5-6H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyOVOLWXRFWGWTHZ-UHFFFAOYSA-N
XLogP2.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-5-propanoyl-3H-1-benzofuran-7-yl)acetic acid?
The IUPAC name of 2-(2,2-dimethyl-5-propanoyl-3H-1-benzofuran-7-yl)acetic acid (CID 175254558) is 2-(2,2-dimethyl-5-propanoyl-3H-1-benzofuran-7-yl)acetic acid.
What is the SMILES notation for 2-(2,2-dimethyl-5-propanoyl-3H-1-benzofuran-7-yl)acetic acid?
The canonical SMILES for 2-(2,2-dimethyl-5-propanoyl-3H-1-benzofuran-7-yl)acetic acid is CCC(=O)c1cc(CC(=O)O)c2c(c1)CC(C)(C)O2.
What is the InChIKey of 2-(2,2-dimethyl-5-propanoyl-3H-1-benzofuran-7-yl)acetic acid?
The InChIKey is OVOLWXRFWGWTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-12(16)9-5-10(7-13(17)18)14-11(6-9)8-15(2,3)19-14/h5-6H,4,7-8H2,1-3H3,(H,17,18).
What are the key properties of 2-(2,2-dimethyl-5-propanoyl-3H-1-benzofuran-7-yl)acetic acid?
2-(2,2-dimethyl-5-propanoyl-3H-1-benzofuran-7-yl)acetic acid has a molecular weight of 262.30 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-5-propanoyl-3H-1-benzofuran-7-yl)acetic acid is sourced from PubChem (CID 175254558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).