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

C9H14O — CID 123442101

IUPAC7-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran
SMILESCC1C=CCC2CCOC12
InChIInChI=1S/C9H14O/c1-7-3-2-4-8-5-6-10-9(7)8/h2-3,7-9H,4-6H2,1H3
InChIKeyQJQKUFQLPCXUIX-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.99
Rot. Bonds

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

7-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran (PubChem CID 123442101) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 7-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran.

Molecular Properties

Compound Name7-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran
PubChem CID123442101
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name7-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran
SMILESCC1C=CCC2CCOC12
InChIInChI=1S/C9H14O/c1-7-3-2-4-8-5-6-10-9(7)8/h2-3,7-9H,4-6H2,1H3
InChIKeyQJQKUFQLPCXUIX-UHFFFAOYSA-N
XLogP1.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran?
The IUPAC name of 7-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran (CID 123442101) is 7-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran.
What is the SMILES notation for 7-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran?
The canonical SMILES for 7-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran is CC1C=CCC2CCOC12.
What is the InChIKey of 7-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran?
The InChIKey is QJQKUFQLPCXUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7-3-2-4-8-5-6-10-9(7)8/h2-3,7-9H,4-6H2,1H3.
What are the key properties of 7-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran?
7-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran has a molecular weight of 138.21 g/mol, XLogP of 1.99, 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,4,7,7a-hexahydro-1-benzofuran is sourced from PubChem (CID 123442101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).