3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran

C9H14O — CID 118441346

IUPAC3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran
SMILESCC1=COC2CCCCC12
InChIInChI=1S/C9H14O/c1-7-6-10-9-5-3-2-4-8(7)9/h6,8-9H,2-5H2,1H3
InChIKeyRXKKJYSSVWYIEN-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.48
Rot. Bonds

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

3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran (PubChem CID 118441346) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran.

Molecular Properties

Compound Name3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran
PubChem CID118441346
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran
SMILESCC1=COC2CCCCC12
InChIInChI=1S/C9H14O/c1-7-6-10-9-5-3-2-4-8(7)9/h6,8-9H,2-5H2,1H3
InChIKeyRXKKJYSSVWYIEN-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran?
The IUPAC name of 3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran (CID 118441346) is 3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran.
What is the SMILES notation for 3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran?
The canonical SMILES for 3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran is CC1=COC2CCCCC12.
What is the InChIKey of 3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran?
The InChIKey is RXKKJYSSVWYIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7-6-10-9-5-3-2-4-8(7)9/h6,8-9H,2-5H2,1H3.
What are the key properties of 3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran?
3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran has a molecular weight of 138.21 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran is sourced from PubChem (CID 118441346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).