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

C9H12O — CID 69380272

IUPAC4-methyl-1,3,3a,4-tetrahydro-2-benzofuran
SMILESCC1C=CC=C2COCC21
InChIInChI=1S/C9H12O/c1-7-3-2-4-8-5-10-6-9(7)8/h2-4,7,9H,5-6H2,1H3
InChIKeyPLGRWUGJJBNMPB-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.77
Rot. Bonds

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

4-methyl-1,3,3a,4-tetrahydro-2-benzofuran (PubChem CID 69380272) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 4-methyl-1,3,3a,4-tetrahydro-2-benzofuran.

Molecular Properties

Compound Name4-methyl-1,3,3a,4-tetrahydro-2-benzofuran
PubChem CID69380272
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name4-methyl-1,3,3a,4-tetrahydro-2-benzofuran
SMILESCC1C=CC=C2COCC21
InChIInChI=1S/C9H12O/c1-7-3-2-4-8-5-10-6-9(7)8/h2-4,7,9H,5-6H2,1H3
InChIKeyPLGRWUGJJBNMPB-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,3,3a,4-tetrahydro-2-benzofuran?
The IUPAC name of 4-methyl-1,3,3a,4-tetrahydro-2-benzofuran (CID 69380272) is 4-methyl-1,3,3a,4-tetrahydro-2-benzofuran.
What is the SMILES notation for 4-methyl-1,3,3a,4-tetrahydro-2-benzofuran?
The canonical SMILES for 4-methyl-1,3,3a,4-tetrahydro-2-benzofuran is CC1C=CC=C2COCC21.
What is the InChIKey of 4-methyl-1,3,3a,4-tetrahydro-2-benzofuran?
The InChIKey is PLGRWUGJJBNMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-7-3-2-4-8-5-10-6-9(7)8/h2-4,7,9H,5-6H2,1H3.
What are the key properties of 4-methyl-1,3,3a,4-tetrahydro-2-benzofuran?
4-methyl-1,3,3a,4-tetrahydro-2-benzofuran has a molecular weight of 136.19 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,3,3a,4-tetrahydro-2-benzofuran is sourced from PubChem (CID 69380272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).