1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one

C18H26O2 — CID 107293346

IUPAC1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one
SMILESCCCCCCCC(=O)c1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C18H26O2/c1-4-5-6-7-8-9-16(19)14-10-11-17-15(12-14)18(2,3)13-20-17/h10-12H,4-9,13H2,1-3H3
InChIKeyUJXNIYQTJBZNRJ-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.90
Rot. Bonds7

About 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one

1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one (PubChem CID 107293346) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one.

Molecular Properties

Compound Name1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one
PubChem CID107293346
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one
SMILESCCCCCCCC(=O)c1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C18H26O2/c1-4-5-6-7-8-9-16(19)14-10-11-17-15(12-14)18(2,3)13-20-17/h10-12H,4-9,13H2,1-3H3
InChIKeyUJXNIYQTJBZNRJ-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)undecan-1-one
CID 102469747
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one
CID 107293352
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
(4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293324
1-(5,6,7,8-tetrahydronaphthalen-2-yl)nonan-1-one
CID 65449682
1-(1,3-dihydro-2-benzofuran-5-yl)hexan-1-one
CID 25187486
1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one
CID 102066958
cyclooctyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293291
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)hexan-1-one
CID 22640688

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one?
The IUPAC name of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one (CID 107293346) is 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one.
What is the SMILES notation for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one?
The canonical SMILES for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one is CCCCCCCC(=O)c1ccc2c(c1)C(C)(C)CO2.
What is the InChIKey of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one?
The InChIKey is UJXNIYQTJBZNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-4-5-6-7-8-9-16(19)14-10-11-17-15(12-14)18(2,3)13-20-17/h10-12H,4-9,13H2,1-3H3.
What are the key properties of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one?
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one has a molecular weight of 274.40 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one is sourced from PubChem (CID 107293346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).