4-(7-ethyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)butanoic acid

C14H20O5 — CID 71135324

IUPAC4-(7-ethyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)butanoic acid
SMILESCCC1C=CC(CCCC(=O)O)C2C(=O)OC(O)C12
InChIInChI=1S/C14H20O5/c1-2-8-6-7-9(4-3-5-10(15)16)12-11(8)13(17)19-14(12)18/h6-9,11-13,17H,2-5H2,1H3,(H,15,16)
InChIKeyYZKNRVVLSNRREZ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.56
Rot. Bonds5

About 4-(7-ethyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)butanoic acid

4-(7-ethyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)butanoic acid (PubChem CID 71135324) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-(7-ethyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(7-ethyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)butanoic acid
PubChem CID71135324
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name4-(7-ethyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)butanoic acid
SMILESCCC1C=CC(CCCC(=O)O)C2C(=O)OC(O)C12
InChIInChI=1S/C14H20O5/c1-2-8-6-7-9(4-3-5-10(15)16)12-11(8)13(17)19-14(12)18/h6-9,11-13,17H,2-5H2,1H3,(H,15,16)
InChIKeyYZKNRVVLSNRREZ-UHFFFAOYSA-N
XLogP1.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7-ethyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)butanoic acid?
The IUPAC name of 4-(7-ethyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)butanoic acid (CID 71135324) is 4-(7-ethyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)butanoic acid.
What is the SMILES notation for 4-(7-ethyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)butanoic acid?
The canonical SMILES for 4-(7-ethyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)butanoic acid is CCC1C=CC(CCCC(=O)O)C2C(=O)OC(O)C12.
What is the InChIKey of 4-(7-ethyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)butanoic acid?
The InChIKey is YZKNRVVLSNRREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-2-8-6-7-9(4-3-5-10(15)16)12-11(8)13(17)19-14(12)18/h6-9,11-13,17H,2-5H2,1H3,(H,15,16).
What are the key properties of 4-(7-ethyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)butanoic acid?
4-(7-ethyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)butanoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-ethyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)butanoic acid is sourced from PubChem (CID 71135324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).