3-butyl-6-(2,5-dimethylcyclopenta-1,3,4-trien-1-yl)-2-methyl-2,3,4,5-tetrahydro-1-benzofuran

C20H26O — CID 167073853

IUPAC3-butyl-6-(2,5-dimethylcyclopenta-1,3,4-trien-1-yl)-2-methyl-2,3,4,5-tetrahydro-1-benzofuran
SMILESCCCCC1C2=C(C=C(C3=C(C)C=C=C3C)CC2)OC1C
InChIInChI=1S/C20H26O/c1-5-6-7-17-15(4)21-19-12-16(10-11-18(17)19)20-13(2)8-9-14(20)3/h8,12,15,17H,5-7,10-11H2,1-4H3
InChIKeyQGDJKMYVQCTMSQ-UHFFFAOYSA-N
MW282.43 g/mol
LogP5.62
Rot. Bonds4

About 3-butyl-6-(2,5-dimethylcyclopenta-1,3,4-trien-1-yl)-2-methyl-2,3,4,5-tetrahydro-1-benzofuran

3-butyl-6-(2,5-dimethylcyclopenta-1,3,4-trien-1-yl)-2-methyl-2,3,4,5-tetrahydro-1-benzofuran (PubChem CID 167073853) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-butyl-6-(2,5-dimethylcyclopenta-1,3,4-trien-1-yl)-2-methyl-2,3,4,5-tetrahydro-1-benzofuran.

Molecular Properties

Compound Name3-butyl-6-(2,5-dimethylcyclopenta-1,3,4-trien-1-yl)-2-methyl-2,3,4,5-tetrahydro-1-benzofuran
PubChem CID167073853
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Name3-butyl-6-(2,5-dimethylcyclopenta-1,3,4-trien-1-yl)-2-methyl-2,3,4,5-tetrahydro-1-benzofuran
SMILESCCCCC1C2=C(C=C(C3=C(C)C=C=C3C)CC2)OC1C
InChIInChI=1S/C20H26O/c1-5-6-7-17-15(4)21-19-12-16(10-11-18(17)19)20-13(2)8-9-14(20)3/h8,12,15,17H,5-7,10-11H2,1-4H3
InChIKeyQGDJKMYVQCTMSQ-UHFFFAOYSA-N
XLogP5.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.43
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-(2,5-dimethylcyclopenta-1,3,4-trien-1-yl)-2-methyl-2,3,4,5-tetrahydro-1-benzofuran?
The IUPAC name of 3-butyl-6-(2,5-dimethylcyclopenta-1,3,4-trien-1-yl)-2-methyl-2,3,4,5-tetrahydro-1-benzofuran (CID 167073853) is 3-butyl-6-(2,5-dimethylcyclopenta-1,3,4-trien-1-yl)-2-methyl-2,3,4,5-tetrahydro-1-benzofuran.
What is the SMILES notation for 3-butyl-6-(2,5-dimethylcyclopenta-1,3,4-trien-1-yl)-2-methyl-2,3,4,5-tetrahydro-1-benzofuran?
The canonical SMILES for 3-butyl-6-(2,5-dimethylcyclopenta-1,3,4-trien-1-yl)-2-methyl-2,3,4,5-tetrahydro-1-benzofuran is CCCCC1C2=C(C=C(C3=C(C)C=C=C3C)CC2)OC1C.
What is the InChIKey of 3-butyl-6-(2,5-dimethylcyclopenta-1,3,4-trien-1-yl)-2-methyl-2,3,4,5-tetrahydro-1-benzofuran?
The InChIKey is QGDJKMYVQCTMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O/c1-5-6-7-17-15(4)21-19-12-16(10-11-18(17)19)20-13(2)8-9-14(20)3/h8,12,15,17H,5-7,10-11H2,1-4H3.
What are the key properties of 3-butyl-6-(2,5-dimethylcyclopenta-1,3,4-trien-1-yl)-2-methyl-2,3,4,5-tetrahydro-1-benzofuran?
3-butyl-6-(2,5-dimethylcyclopenta-1,3,4-trien-1-yl)-2-methyl-2,3,4,5-tetrahydro-1-benzofuran has a molecular weight of 282.43 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-(2,5-dimethylcyclopenta-1,3,4-trien-1-yl)-2-methyl-2,3,4,5-tetrahydro-1-benzofuran is sourced from PubChem (CID 167073853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).