2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid

C16H22O4 — CID 83043675

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H22O4/c1-4-6-12(15(18)19)13(17)11-8-5-7-10-9-16(2,3)20-14(10)11/h5,7-8,12-13,17H,4,6,9H2,1-3H3,(H,18,19)
InChIKeyAGTWJSUIXATCQU-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.93
Rot. Bonds5

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid (PubChem CID 83043675) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid
PubChem CID83043675
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H22O4/c1-4-6-12(15(18)19)13(17)11-8-5-7-10-9-16(2,3)20-14(10)11/h5,7-8,12-13,17H,4,6,9H2,1-3H3,(H,18,19)
InChIKeyAGTWJSUIXATCQU-UHFFFAOYSA-N
XLogP2.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid
CID 117314266
methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate
CID 64512701
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-ol
CID 64567200
methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate
CID 64507467
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propylamino)ethanol
CID 64512125
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-[formyl(methyl)amino]acetic acid
CID 64508159
2-(cyclopropylamino)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid
CID 64507723
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-methoxy-4-methylpentan-1-ol
CID 103035139
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(furan-2-yl)ethanol
CID 83171234
2-[cyclopropyl(formyl)amino]-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid
CID 64509512
(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol
CID 64506367
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid
CID 65061234

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid (CID 83043675) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid is CCCC(C(=O)O)C(O)c1cccc2c1OC(C)(C)C2.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid?
The InChIKey is AGTWJSUIXATCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-6-12(15(18)19)13(17)11-8-5-7-10-9-16(2,3)20-14(10)11/h5,7-8,12-13,17H,4,6,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid is sourced from PubChem (CID 83043675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).