3-butyl-3H-2-benzofuran-1-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C22H32O3 — CID 175560182

IUPAC3-butyl-3H-2-benzofuran-1-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CCC1(C)C(O)C2.CCCCC1OC(=O)c2ccccc21
InChIInChI=1S/C12H14O2.C10H18O/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11;1-9(2)7-4-5-10(9,3)8(11)6-7/h4-7,11H,2-3,8H2,1H3;7-8,11H,4-6H2,1-3H3
InChIKeyLUUOEJOXLMPSSW-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.28
Rot. Bonds3

About 3-butyl-3H-2-benzofuran-1-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

3-butyl-3H-2-benzofuran-1-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 175560182) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3-butyl-3H-2-benzofuran-1-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name3-butyl-3H-2-benzofuran-1-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID175560182
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name3-butyl-3H-2-benzofuran-1-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CCC1(C)C(O)C2.CCCCC1OC(=O)c2ccccc21
InChIInChI=1S/C12H14O2.C10H18O/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11;1-9(2)7-4-5-10(9,3)8(11)6-7/h4-7,11H,2-3,8H2,1H3;7-8,11H,4-6H2,1-3H3
InChIKeyLUUOEJOXLMPSSW-UHFFFAOYSA-N
XLogP5.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3H-2-benzofuran-1-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 3-butyl-3H-2-benzofuran-1-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 175560182) is 3-butyl-3H-2-benzofuran-1-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 3-butyl-3H-2-benzofuran-1-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 3-butyl-3H-2-benzofuran-1-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)C2CCC1(C)C(O)C2.CCCCC1OC(=O)c2ccccc21.
What is the InChIKey of 3-butyl-3H-2-benzofuran-1-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is LUUOEJOXLMPSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2.C10H18O/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11;1-9(2)7-4-5-10(9,3)8(11)6-7/h4-7,11H,2-3,8H2,1H3;7-8,11H,4-6H2,1-3H3.
What are the key properties of 3-butyl-3H-2-benzofuran-1-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
3-butyl-3H-2-benzofuran-1-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 344.50 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3H-2-benzofuran-1-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 175560182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).