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

C11H16O3 — CID 91425796

IUPAC3,6-dimethyl-7-oxo-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-carbaldehyde
SMILESCC1CCC2C(C)COC2(C=O)C1=O
InChIInChI=1S/C11H16O3/c1-7-3-4-9-8(2)5-14-11(9,6-12)10(7)13/h6-9H,3-5H2,1-2H3
InChIKeyXJYQKLCJNVTOBI-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.21
Rot. Bonds1

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

3,6-dimethyl-7-oxo-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-carbaldehyde (PubChem CID 91425796) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3,6-dimethyl-7-oxo-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-carbaldehyde.

Molecular Properties

Compound Name3,6-dimethyl-7-oxo-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-carbaldehyde
PubChem CID91425796
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3,6-dimethyl-7-oxo-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-carbaldehyde
SMILESCC1CCC2C(C)COC2(C=O)C1=O
InChIInChI=1S/C11H16O3/c1-7-3-4-9-8(2)5-14-11(9,6-12)10(7)13/h6-9H,3-5H2,1-2H3
InChIKeyXJYQKLCJNVTOBI-UHFFFAOYSA-N
XLogP1.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-7-oxo-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-carbaldehyde?
The IUPAC name of 3,6-dimethyl-7-oxo-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-carbaldehyde (CID 91425796) is 3,6-dimethyl-7-oxo-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-carbaldehyde.
What is the SMILES notation for 3,6-dimethyl-7-oxo-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-carbaldehyde?
The canonical SMILES for 3,6-dimethyl-7-oxo-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-carbaldehyde is CC1CCC2C(C)COC2(C=O)C1=O.
What is the InChIKey of 3,6-dimethyl-7-oxo-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-carbaldehyde?
The InChIKey is XJYQKLCJNVTOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-3-4-9-8(2)5-14-11(9,6-12)10(7)13/h6-9H,3-5H2,1-2H3.
What are the key properties of 3,6-dimethyl-7-oxo-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-carbaldehyde?
3,6-dimethyl-7-oxo-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-carbaldehyde has a molecular weight of 196.25 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-7-oxo-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-carbaldehyde is sourced from PubChem (CID 91425796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).