(1R,3R)-1-butyl-3-methyl-1,3-dihydro-2-benzofuran

C13H18O — CID 12997130

IUPAC(1R,3R)-1-butyl-3-methyl-1,3-dihydro-2-benzofuran
SMILESCCCC[C@H]1O[C@H](C)c2ccccc21
InChIInChI=1S/C13H18O/c1-3-4-9-13-12-8-6-5-7-11(12)10(2)14-13/h5-8,10,13H,3-4,9H2,1-2H3/t10-,13-/m1/s1
InChIKeyUUDUMYPJVAXMCO-ZWNOBZJWSA-N
MW190.29 g/mol
LogP4.01
Rot. Bonds3

About (1R,3R)-1-butyl-3-methyl-1,3-dihydro-2-benzofuran

(1R,3R)-1-butyl-3-methyl-1,3-dihydro-2-benzofuran (PubChem CID 12997130) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (1R,3R)-1-butyl-3-methyl-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name(1R,3R)-1-butyl-3-methyl-1,3-dihydro-2-benzofuran
PubChem CID12997130
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(1R,3R)-1-butyl-3-methyl-1,3-dihydro-2-benzofuran
SMILESCCCC[C@H]1O[C@H](C)c2ccccc21
InChIInChI=1S/C13H18O/c1-3-4-9-13-12-8-6-5-7-11(12)10(2)14-13/h5-8,10,13H,3-4,9H2,1-2H3/t10-,13-/m1/s1
InChIKeyUUDUMYPJVAXMCO-ZWNOBZJWSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-dibutyl-3,4-dihydro-1H-isochromene
CID 90912127
(1R,3S,4S)-1,3,4-trimethyl-3,4-dihydro-1H-isochromene
CID 6429795
sodium;3-butyl-3H-2-benzofuran-1-one;chloride
CID 158720726
9-nonyl-9H-fluorene
CID 22568532
3-butyl-3H-2-benzofuran-1-imine
CID 102261398
3-butyl-7-hydroxy-3H-2-benzofuran-1-one
CID 10679779
4-butyl-4H-phthalazin-1-one
CID 67689595
8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene
CID 21292499
CID 119078419
CID 119078419
4-fluoro-1-methyl-3,4-dihydro-1H-isochromene
CID 175402558
3-methyl-1,3-dihydro-2-benzofuran-1-carbaldehyde
CID 149481699
(3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene
CID 69084900

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-butyl-3-methyl-1,3-dihydro-2-benzofuran?
The IUPAC name of (1R,3R)-1-butyl-3-methyl-1,3-dihydro-2-benzofuran (CID 12997130) is (1R,3R)-1-butyl-3-methyl-1,3-dihydro-2-benzofuran.
What is the SMILES notation for (1R,3R)-1-butyl-3-methyl-1,3-dihydro-2-benzofuran?
The canonical SMILES for (1R,3R)-1-butyl-3-methyl-1,3-dihydro-2-benzofuran is CCCC[C@H]1O[C@H](C)c2ccccc21.
What is the InChIKey of (1R,3R)-1-butyl-3-methyl-1,3-dihydro-2-benzofuran?
The InChIKey is UUDUMYPJVAXMCO-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H18O/c1-3-4-9-13-12-8-6-5-7-11(12)10(2)14-13/h5-8,10,13H,3-4,9H2,1-2H3/t10-,13-/m1/s1.
What are the key properties of (1R,3R)-1-butyl-3-methyl-1,3-dihydro-2-benzofuran?
(1R,3R)-1-butyl-3-methyl-1,3-dihydro-2-benzofuran has a molecular weight of 190.29 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-butyl-3-methyl-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 12997130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).