3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one

C12H18O2 — CID 5018391

IUPAC3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)C2=CCCCC21
InChIInChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3
InChIKeyUPJFTVFLSIQQAV-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.83
Rot. Bonds3

About 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one

3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 5018391) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
PubChem CID5018391
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)C2=CCCCC21
InChIInChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3
InChIKeyUPJFTVFLSIQQAV-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one (CID 5018391) is 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one is CCCCC1OC(=O)C2=CCCCC21.
What is the InChIKey of 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is UPJFTVFLSIQQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3.
What are the key properties of 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 5018391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).