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

C10H18O — CID 538083

IUPAC3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran
SMILESCC1(C)OCC2CCCCC21
InChIInChI=1S/C10H18O/c1-10(2)9-6-4-3-5-8(9)7-11-10/h8-9H,3-7H2,1-2H3
InChIKeyFPAZTMBQKKWVAN-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.60
Rot. Bonds

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

3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran (PubChem CID 538083) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran.

Molecular Properties

Compound Name3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran
PubChem CID538083
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran
SMILESCC1(C)OCC2CCCCC21
InChIInChI=1S/C10H18O/c1-10(2)9-6-4-3-5-8(9)7-11-10/h8-9H,3-7H2,1-2H3
InChIKeyFPAZTMBQKKWVAN-UHFFFAOYSA-N
XLogP2.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran?
The IUPAC name of 3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran (CID 538083) is 3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran.
What is the SMILES notation for 3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran?
The canonical SMILES for 3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran is CC1(C)OCC2CCCCC21.
What is the InChIKey of 3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran?
The InChIKey is FPAZTMBQKKWVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-10(2)9-6-4-3-5-8(9)7-11-10/h8-9H,3-7H2,1-2H3.
What are the key properties of 3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran?
3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran has a molecular weight of 154.25 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran is sourced from PubChem (CID 538083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).