1,3,3a,4-tetrahydro-2-benzofuran

C8H10O — CID 22708525

IUPAC1,3,3a,4-tetrahydro-2-benzofuran
SMILESC1=CCC2COCC2=C1
InChIInChI=1S/C8H10O/c1-2-4-8-6-9-5-7(8)3-1/h1-3,8H,4-6H2
InChIKeyDCTDBKRLYIDBRN-UHFFFAOYSA-N
MW122.17 g/mol
LogP1.52
Rot. Bonds

About 1,3,3a,4-tetrahydro-2-benzofuran

1,3,3a,4-tetrahydro-2-benzofuran (PubChem CID 22708525) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is 1,3,3a,4-tetrahydro-2-benzofuran.

Molecular Properties

Compound Name1,3,3a,4-tetrahydro-2-benzofuran
PubChem CID22708525
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name1,3,3a,4-tetrahydro-2-benzofuran
SMILESC1=CCC2COCC2=C1
InChIInChI=1S/C8H10O/c1-2-4-8-6-9-5-7(8)3-1/h1-3,8H,4-6H2
InChIKeyDCTDBKRLYIDBRN-UHFFFAOYSA-N
XLogP1.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4-tetrahydro-2-benzofuran?
The IUPAC name of 1,3,3a,4-tetrahydro-2-benzofuran (CID 22708525) is 1,3,3a,4-tetrahydro-2-benzofuran.
What is the SMILES notation for 1,3,3a,4-tetrahydro-2-benzofuran?
The canonical SMILES for 1,3,3a,4-tetrahydro-2-benzofuran is C1=CCC2COCC2=C1.
What is the InChIKey of 1,3,3a,4-tetrahydro-2-benzofuran?
The InChIKey is DCTDBKRLYIDBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O/c1-2-4-8-6-9-5-7(8)3-1/h1-3,8H,4-6H2.
What are the key properties of 1,3,3a,4-tetrahydro-2-benzofuran?
1,3,3a,4-tetrahydro-2-benzofuran has a molecular weight of 122.17 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4-tetrahydro-2-benzofuran is sourced from PubChem (CID 22708525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).