5-methyl-2,3,3a,7a-tetrahydro-1-benzofuran

C9H12O — CID 89371545

IUPAC5-methyl-2,3,3a,7a-tetrahydro-1-benzofuran
SMILESCC1=CC2CCOC2C=C1
InChIInChI=1S/C9H12O/c1-7-2-3-9-8(6-7)4-5-10-9/h2-3,6,8-9H,4-5H2,1H3
InChIKeyLTEXMSRDUWNJOQ-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.91
Rot. Bonds

About 5-methyl-2,3,3a,7a-tetrahydro-1-benzofuran

5-methyl-2,3,3a,7a-tetrahydro-1-benzofuran (PubChem CID 89371545) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 5-methyl-2,3,3a,7a-tetrahydro-1-benzofuran.

Molecular Properties

Compound Name5-methyl-2,3,3a,7a-tetrahydro-1-benzofuran
PubChem CID89371545
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name5-methyl-2,3,3a,7a-tetrahydro-1-benzofuran
SMILESCC1=CC2CCOC2C=C1
InChIInChI=1S/C9H12O/c1-7-2-3-9-8(6-7)4-5-10-9/h2-3,6,8-9H,4-5H2,1H3
InChIKeyLTEXMSRDUWNJOQ-UHFFFAOYSA-N
XLogP1.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3,3a,7a-tetrahydro-1-benzofuran?
The IUPAC name of 5-methyl-2,3,3a,7a-tetrahydro-1-benzofuran (CID 89371545) is 5-methyl-2,3,3a,7a-tetrahydro-1-benzofuran.
What is the SMILES notation for 5-methyl-2,3,3a,7a-tetrahydro-1-benzofuran?
The canonical SMILES for 5-methyl-2,3,3a,7a-tetrahydro-1-benzofuran is CC1=CC2CCOC2C=C1.
What is the InChIKey of 5-methyl-2,3,3a,7a-tetrahydro-1-benzofuran?
The InChIKey is LTEXMSRDUWNJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-7-2-3-9-8(6-7)4-5-10-9/h2-3,6,8-9H,4-5H2,1H3.
What are the key properties of 5-methyl-2,3,3a,7a-tetrahydro-1-benzofuran?
5-methyl-2,3,3a,7a-tetrahydro-1-benzofuran has a molecular weight of 136.19 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3,3a,7a-tetrahydro-1-benzofuran is sourced from PubChem (CID 89371545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).