5-tert-butyl-4,5,6,7-tetrahydro-1-benzofuran-3-one

C12H18O2 — CID 12933201

IUPAC5-tert-butyl-4,5,6,7-tetrahydro-1-benzofuran-3-one
SMILESCC(C)(C)C1CCC2=C(C1)C(=O)CO2
InChIInChI=1S/C12H18O2/c1-12(2,3)8-4-5-11-9(6-8)10(13)7-14-11/h8H,4-7H2,1-3H3
InChIKeyYJYJDPHSPRTSCG-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.69
Rot. Bonds

About 5-tert-butyl-4,5,6,7-tetrahydro-1-benzofuran-3-one

5-tert-butyl-4,5,6,7-tetrahydro-1-benzofuran-3-one (PubChem CID 12933201) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 5-tert-butyl-4,5,6,7-tetrahydro-1-benzofuran-3-one.

Molecular Properties

Compound Name5-tert-butyl-4,5,6,7-tetrahydro-1-benzofuran-3-one
PubChem CID12933201
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name5-tert-butyl-4,5,6,7-tetrahydro-1-benzofuran-3-one
SMILESCC(C)(C)C1CCC2=C(C1)C(=O)CO2
InChIInChI=1S/C12H18O2/c1-12(2,3)8-4-5-11-9(6-8)10(13)7-14-11/h8H,4-7H2,1-3H3
InChIKeyYJYJDPHSPRTSCG-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-tert-butyl-4,5,6,7-tetrahydro-1-benzofuran-3-one with MolForge

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Related Compounds

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CID 11290884
Taiwaniaquinone G
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CID 172453479
5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 11412478
(6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 25223926
(6S)-6-ethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 101274655
(6S)-6-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 102284592
(6S)-6-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 135055622
6,6-Dimethyl-2,3,4,5,6,7-hexahydrobenzo[b]furan-3,4-dione
CID 905888
6-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 12141478
(5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
CID 11195103
5-[(E)-prop-1-enyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 11240800

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4,5,6,7-tetrahydro-1-benzofuran-3-one?
The IUPAC name of 5-tert-butyl-4,5,6,7-tetrahydro-1-benzofuran-3-one (CID 12933201) is 5-tert-butyl-4,5,6,7-tetrahydro-1-benzofuran-3-one.
What is the SMILES notation for 5-tert-butyl-4,5,6,7-tetrahydro-1-benzofuran-3-one?
The canonical SMILES for 5-tert-butyl-4,5,6,7-tetrahydro-1-benzofuran-3-one is CC(C)(C)C1CCC2=C(C1)C(=O)CO2.
What is the InChIKey of 5-tert-butyl-4,5,6,7-tetrahydro-1-benzofuran-3-one?
The InChIKey is YJYJDPHSPRTSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-12(2,3)8-4-5-11-9(6-8)10(13)7-14-11/h8H,4-7H2,1-3H3.
What are the key properties of 5-tert-butyl-4,5,6,7-tetrahydro-1-benzofuran-3-one?
5-tert-butyl-4,5,6,7-tetrahydro-1-benzofuran-3-one has a molecular weight of 194.27 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4,5,6,7-tetrahydro-1-benzofuran-3-one is sourced from PubChem (CID 12933201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).