3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran

C10H16O — CID 131752931

IUPAC3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran
SMILESCC1=CC2COC(C)C2CC1
InChIInChI=1S/C10H16O/c1-7-3-4-10-8(2)11-6-9(10)5-7/h5,8-10H,3-4,6H2,1-2H3
InChIKeyDBDSRLQPJKTGQF-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.38
Rot. Bonds

About 3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran

3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran (PubChem CID 131752931) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran.

Molecular Properties

Compound Name3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran
PubChem CID131752931
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran
SMILESCC1=CC2COC(C)C2CC1
InChIInChI=1S/C10H16O/c1-7-3-4-10-8(2)11-6-9(10)5-7/h5,8-10H,3-4,6H2,1-2H3
InChIKeyDBDSRLQPJKTGQF-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.38
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 3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran?
The IUPAC name of 3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran (CID 131752931) is 3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran.
What is the SMILES notation for 3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran?
The canonical SMILES for 3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran is CC1=CC2COC(C)C2CC1.
What is the InChIKey of 3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran?
The InChIKey is DBDSRLQPJKTGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-7-3-4-10-8(2)11-6-9(10)5-7/h5,8-10H,3-4,6H2,1-2H3.
What are the key properties of 3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran?
3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran has a molecular weight of 152.24 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran is sourced from PubChem (CID 131752931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).