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

C10H16O — CID 586305

IUPAC3,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran
SMILESCC1=C2OCC(C)C2CCC1
InChIInChI=1S/C10H16O/c1-7-4-3-5-9-8(2)6-11-10(7)9/h8-9H,3-6H2,1-2H3
InChIKeyYWSBRMYYZMGIEY-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.73
Rot. Bonds

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

3,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran (PubChem CID 586305) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 3,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran.

Molecular Properties

Compound Name3,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran
PubChem CID586305
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name3,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran
SMILESCC1=C2OCC(C)C2CCC1
InChIInChI=1S/C10H16O/c1-7-4-3-5-9-8(2)6-11-10(7)9/h8-9H,3-6H2,1-2H3
InChIKeyYWSBRMYYZMGIEY-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran?
The IUPAC name of 3,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran (CID 586305) is 3,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran.
What is the SMILES notation for 3,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran?
The canonical SMILES for 3,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran is CC1=C2OCC(C)C2CCC1.
What is the InChIKey of 3,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran?
The InChIKey is YWSBRMYYZMGIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-7-4-3-5-9-8(2)6-11-10(7)9/h8-9H,3-6H2,1-2H3.
What are the key properties of 3,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran?
3,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran has a molecular weight of 152.24 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran is sourced from PubChem (CID 586305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).