1-hexyl-7-phenyl-1,3,3a,6-tetrahydro-2-benzofuran

C20H26O — CID 102384102

IUPAC1-hexyl-7-phenyl-1,3,3a,6-tetrahydro-2-benzofuran
SMILESCCCCCCC1OCC2C=CCC(c3ccccc3)=C21
InChIInChI=1S/C20H26O/c1-2-3-4-8-14-19-20-17(15-21-19)12-9-13-18(20)16-10-6-5-7-11-16/h5-7,9-12,17,19H,2-4,8,13-15H2,1H3
InChIKeyYXPCCNJEKJIEPU-UHFFFAOYSA-N
MW282.43 g/mol
LogP5.39
Rot. Bonds6

About 1-hexyl-7-phenyl-1,3,3a,6-tetrahydro-2-benzofuran

1-hexyl-7-phenyl-1,3,3a,6-tetrahydro-2-benzofuran (PubChem CID 102384102) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-hexyl-7-phenyl-1,3,3a,6-tetrahydro-2-benzofuran.

Molecular Properties

Compound Name1-hexyl-7-phenyl-1,3,3a,6-tetrahydro-2-benzofuran
PubChem CID102384102
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Name1-hexyl-7-phenyl-1,3,3a,6-tetrahydro-2-benzofuran
SMILESCCCCCCC1OCC2C=CCC(c3ccccc3)=C21
InChIInChI=1S/C20H26O/c1-2-3-4-8-14-19-20-17(15-21-19)12-9-13-18(20)16-10-6-5-7-11-16/h5-7,9-12,17,19H,2-4,8,13-15H2,1H3
InChIKeyYXPCCNJEKJIEPU-UHFFFAOYSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.43
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-7-phenyl-1,3,3a,6-tetrahydro-2-benzofuran?
The IUPAC name of 1-hexyl-7-phenyl-1,3,3a,6-tetrahydro-2-benzofuran (CID 102384102) is 1-hexyl-7-phenyl-1,3,3a,6-tetrahydro-2-benzofuran.
What is the SMILES notation for 1-hexyl-7-phenyl-1,3,3a,6-tetrahydro-2-benzofuran?
The canonical SMILES for 1-hexyl-7-phenyl-1,3,3a,6-tetrahydro-2-benzofuran is CCCCCCC1OCC2C=CCC(c3ccccc3)=C21.
What is the InChIKey of 1-hexyl-7-phenyl-1,3,3a,6-tetrahydro-2-benzofuran?
The InChIKey is YXPCCNJEKJIEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O/c1-2-3-4-8-14-19-20-17(15-21-19)12-9-13-18(20)16-10-6-5-7-11-16/h5-7,9-12,17,19H,2-4,8,13-15H2,1H3.
What are the key properties of 1-hexyl-7-phenyl-1,3,3a,6-tetrahydro-2-benzofuran?
1-hexyl-7-phenyl-1,3,3a,6-tetrahydro-2-benzofuran has a molecular weight of 282.43 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-7-phenyl-1,3,3a,6-tetrahydro-2-benzofuran is sourced from PubChem (CID 102384102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).