1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran

C9H16O — CID 557020

IUPAC1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
SMILESCC1OCC2CCCCC21
InChIInChI=1S/C9H16O/c1-7-9-5-3-2-4-8(9)6-10-7/h7-9H,2-6H2,1H3
InChIKeyZZWDYDQQODWGPE-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.21
Rot. Bonds

About 1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran

1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran (PubChem CID 557020) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran.

Molecular Properties

Compound Name1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
PubChem CID557020
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
SMILESCC1OCC2CCCCC21
InChIInChI=1S/C9H16O/c1-7-9-5-3-2-4-8(9)6-10-7/h7-9H,2-6H2,1H3
InChIKeyZZWDYDQQODWGPE-UHFFFAOYSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
The IUPAC name of 1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran (CID 557020) is 1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran.
What is the SMILES notation for 1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
The canonical SMILES for 1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran is CC1OCC2CCCCC21.
What is the InChIKey of 1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
The InChIKey is ZZWDYDQQODWGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-7-9-5-3-2-4-8(9)6-10-7/h7-9H,2-6H2,1H3.
What are the key properties of 1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran has a molecular weight of 140.23 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran is sourced from PubChem (CID 557020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).