5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran

C9H14O — CID 59986090

IUPAC5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran
SMILESCC1=CCC2OCCC2C1
InChIInChI=1S/C9H14O/c1-7-2-3-9-8(6-7)4-5-10-9/h2,8-9H,3-6H2,1H3
InChIKeyPUHAAPKAAHLZGP-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.13
Rot. Bonds

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

5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran (PubChem CID 59986090) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran.

Molecular Properties

Compound Name5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran
PubChem CID59986090
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran
SMILESCC1=CCC2OCCC2C1
InChIInChI=1S/C9H14O/c1-7-2-3-9-8(6-7)4-5-10-9/h2,8-9H,3-6H2,1H3
InChIKeyPUHAAPKAAHLZGP-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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 5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran?
The IUPAC name of 5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran (CID 59986090) is 5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran.
What is the SMILES notation for 5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran?
The canonical SMILES for 5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran is CC1=CCC2OCCC2C1.
What is the InChIKey of 5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran?
The InChIKey is PUHAAPKAAHLZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7-2-3-9-8(6-7)4-5-10-9/h2,8-9H,3-6H2,1H3.
What are the key properties of 5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran?
5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran has a molecular weight of 138.21 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran is sourced from PubChem (CID 59986090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).