4-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)butanoic acid

C13H16O4 — CID 83897017

IUPAC4-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)butanoic acid
SMILESCC1Cc2cc(CCCC(=O)O)c(O)cc2O1
InChIInChI=1S/C13H16O4/c1-8-5-10-6-9(3-2-4-13(15)16)11(14)7-12(10)17-8/h6-8,14H,2-5H2,1H3,(H,15,16)
InChIKeyZUMNKZWDNVRGDN-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.12
Rot. Bonds4

About 4-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)butanoic acid

4-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)butanoic acid (PubChem CID 83897017) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)butanoic acid
PubChem CID83897017
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)butanoic acid
SMILESCC1Cc2cc(CCCC(=O)O)c(O)cc2O1
InChIInChI=1S/C13H16O4/c1-8-5-10-6-9(3-2-4-13(15)16)11(14)7-12(10)17-8/h6-8,14H,2-5H2,1H3,(H,15,16)
InChIKeyZUMNKZWDNVRGDN-UHFFFAOYSA-N
XLogP2.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetaldehyde
CID 83877987
1-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 83877984
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83890473
2-amino-2-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 83891030
4-(2-methyl-3,4-dihydro-2H-chromen-7-yl)butanoic acid
CID 117340514
3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid
CID 115349492
4-(5-bromo-4-fluoro-2-hydroxyphenyl)butanoic acid
CID 83904474
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl-methylamino]propanoic acid
CID 65060345
3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoylamino]propanoic acid
CID 122075038
4-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid
CID 117495627
3-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 84813255
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-phenylethanone
CID 3468963

Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)butanoic acid?
The IUPAC name of 4-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)butanoic acid (CID 83897017) is 4-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)butanoic acid.
What is the SMILES notation for 4-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)butanoic acid?
The canonical SMILES for 4-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)butanoic acid is CC1Cc2cc(CCCC(=O)O)c(O)cc2O1.
What is the InChIKey of 4-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)butanoic acid?
The InChIKey is ZUMNKZWDNVRGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-5-10-6-9(3-2-4-13(15)16)11(14)7-12(10)17-8/h6-8,14H,2-5H2,1H3,(H,15,16).
What are the key properties of 4-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)butanoic acid?
4-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)butanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)butanoic acid is sourced from PubChem (CID 83897017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).