2-tert-butyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one

C13H18O2 — CID 129255493

IUPAC2-tert-butyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1c(C(C)(C)C)oc2c1C(=O)CCC2
InChIInChI=1S/C13H18O2/c1-8-11-9(14)6-5-7-10(11)15-12(8)13(2,3)4/h5-7H2,1-4H3
InChIKeyFKEQSBCMETWDPD-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.40
Rot. Bonds

About 2-tert-butyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one

2-tert-butyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 129255493) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-tert-butyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-tert-butyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID129255493
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-tert-butyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1c(C(C)(C)C)oc2c1C(=O)CCC2
InChIInChI=1S/C13H18O2/c1-8-11-9(14)6-5-7-10(11)15-12(8)13(2,3)4/h5-7H2,1-4H3
InChIKeyFKEQSBCMETWDPD-UHFFFAOYSA-N
XLogP3.40
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate
CID 753911
Curzerenone
CID 3081930
3,4,6,7,8,9-Hexahydro-2H-dibenzofuran-1-one
CID 766502
4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, (5R,6S)-
CID 5315433
Curcolone
CID 5316208
2,6,6-Trimethyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
CID 1473345
(5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
CID 10376566
3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid
CID 2770986
4,5,6,7-Tetrahydro-1-benzofuran-4-one
CID 2733541
3-Methyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid methyl ester
CID 936437
Chlorantene D
CID 25147590
Chlorantene F
CID 25147592

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 2-tert-butyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one (CID 129255493) is 2-tert-butyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 2-tert-butyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 2-tert-butyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one is Cc1c(C(C)(C)C)oc2c1C(=O)CCC2.
What is the InChIKey of 2-tert-butyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is FKEQSBCMETWDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-8-11-9(14)6-5-7-10(11)15-12(8)13(2,3)4/h5-7H2,1-4H3.
What are the key properties of 2-tert-butyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
2-tert-butyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 206.28 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 129255493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).