spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-carboxylic acid

C14H16O3 — CID 59320740

IUPACspiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-carboxylic acid
SMILESO=C(O)C1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C14H16O3/c15-13(16)10-5-7-14(8-6-10)12-4-2-1-3-11(12)9-17-14/h1-4,10H,5-9H2,(H,15,16)
InChIKeyXAIBYORDXNHXAG-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.69
Rot. Bonds1

About spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-carboxylic acid

spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 59320740) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Namespiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-carboxylic acid
PubChem CID59320740
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namespiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-carboxylic acid
SMILESO=C(O)C1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C14H16O3/c15-13(16)10-5-7-14(8-6-10)12-4-2-1-3-11(12)9-17-14/h1-4,10H,5-9H2,(H,15,16)
InChIKeyXAIBYORDXNHXAG-UHFFFAOYSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-carboxylic acid (CID 59320740) is spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-carboxylic acid is O=C(O)C1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is XAIBYORDXNHXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c15-13(16)10-5-7-14(8-6-10)12-4-2-1-3-11(12)9-17-14/h1-4,10H,5-9H2,(H,15,16).
What are the key properties of spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-carboxylic acid?
spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 59320740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).