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

C9H12O — CID 56618574

IUPAC7-methyl-2,3,3a,4-tetrahydro-1-benzofuran
SMILESCC1=C2OCCC2CC=C1
InChIInChI=1S/C9H12O/c1-7-3-2-4-8-5-6-10-9(7)8/h2-3,8H,4-6H2,1H3
InChIKeyBRTKSMNXFPHNNE-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.26
Rot. Bonds

About 7-methyl-2,3,3a,4-tetrahydro-1-benzofuran

7-methyl-2,3,3a,4-tetrahydro-1-benzofuran (PubChem CID 56618574) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 7-methyl-2,3,3a,4-tetrahydro-1-benzofuran.

Molecular Properties

Compound Name7-methyl-2,3,3a,4-tetrahydro-1-benzofuran
PubChem CID56618574
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name7-methyl-2,3,3a,4-tetrahydro-1-benzofuran
SMILESCC1=C2OCCC2CC=C1
InChIInChI=1S/C9H12O/c1-7-3-2-4-8-5-6-10-9(7)8/h2-3,8H,4-6H2,1H3
InChIKeyBRTKSMNXFPHNNE-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,3,3a,4-tetrahydro-1-benzofuran?
The IUPAC name of 7-methyl-2,3,3a,4-tetrahydro-1-benzofuran (CID 56618574) is 7-methyl-2,3,3a,4-tetrahydro-1-benzofuran.
What is the SMILES notation for 7-methyl-2,3,3a,4-tetrahydro-1-benzofuran?
The canonical SMILES for 7-methyl-2,3,3a,4-tetrahydro-1-benzofuran is CC1=C2OCCC2CC=C1.
What is the InChIKey of 7-methyl-2,3,3a,4-tetrahydro-1-benzofuran?
The InChIKey is BRTKSMNXFPHNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-7-3-2-4-8-5-6-10-9(7)8/h2-3,8H,4-6H2,1H3.
What are the key properties of 7-methyl-2,3,3a,4-tetrahydro-1-benzofuran?
7-methyl-2,3,3a,4-tetrahydro-1-benzofuran has a molecular weight of 136.19 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,3,3a,4-tetrahydro-1-benzofuran is sourced from PubChem (CID 56618574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).