1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)pentan-1-one

C19H28O2 — CID 10493616

IUPAC1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)pentan-1-one
SMILESCCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C19H28O2/c1-7-8-9-16(20)13-10-14(18(2,3)4)17-15(11-13)19(5,6)12-21-17/h10-11H,7-9,12H2,1-6H3
InChIKeyFXJCAIFBZLJKSL-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.03
Rot. Bonds4

About 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)pentan-1-one

1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)pentan-1-one (PubChem CID 10493616) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)pentan-1-one.

Molecular Properties

Compound Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)pentan-1-one
PubChem CID10493616
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)pentan-1-one
SMILESCCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C19H28O2/c1-7-8-9-16(20)13-10-14(18(2,3)4)17-15(11-13)19(5,6)12-21-17/h10-11H,7-9,12H2,1-6H3
InChIKeyFXJCAIFBZLJKSL-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methoxyphenone
CID 38839
p-Ethoxyacetophenone
CID 72872
1-Benzofuran-5-carbaldehyde
CID 2773875
Demethoxyencecalin
CID 177040
myrsinoic acid B
CID 10383781
1-(4-Methoxy-3-methylphenyl)ethan-1-one
CID 24806
1-(4-(Acetyloxy)-3-((acetyloxy)methyl)phenyl)ethanone
CID 154871
(R)-Bitalin A
CID 12414277
1-(4-Methoxy-3-(methoxymethyl)phenyl)ethan-1-one
CID 2525930
p-Benzyloxypropiophenone
CID 78246
p-Dodecyloxybenzaldehyde
CID 141069
p-(Pentyloxy)acetophenone
CID 79598

Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)pentan-1-one?
The IUPAC name of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)pentan-1-one (CID 10493616) is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)pentan-1-one.
What is the SMILES notation for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)pentan-1-one?
The canonical SMILES for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)pentan-1-one is CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2.
What is the InChIKey of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)pentan-1-one?
The InChIKey is FXJCAIFBZLJKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-7-8-9-16(20)13-10-14(18(2,3)4)17-15(11-13)19(5,6)12-21-17/h10-11H,7-9,12H2,1-6H3.
What are the key properties of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)pentan-1-one?
1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)pentan-1-one has a molecular weight of 288.43 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)pentan-1-one is sourced from PubChem (CID 10493616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).