2-(6-methyl-1,3,7,7a-tetrahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde

C11H12O3 — CID 174971113

IUPAC2-(6-methyl-1,3,7,7a-tetrahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde
SMILESCC1=CC=C2COC(C(=O)C=O)C2C1
InChIInChI=1S/C11H12O3/c1-7-2-3-8-6-14-11(9(8)4-7)10(13)5-12/h2-3,5,9,11H,4,6H2,1H3
InChIKeyVMVYDFFXLOSMKO-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.05
Rot. Bonds2

About 2-(6-methyl-1,3,7,7a-tetrahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde

2-(6-methyl-1,3,7,7a-tetrahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde (PubChem CID 174971113) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-(6-methyl-1,3,7,7a-tetrahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(6-methyl-1,3,7,7a-tetrahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde
PubChem CID174971113
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2-(6-methyl-1,3,7,7a-tetrahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde
SMILESCC1=CC=C2COC(C(=O)C=O)C2C1
InChIInChI=1S/C11H12O3/c1-7-2-3-8-6-14-11(9(8)4-7)10(13)5-12/h2-3,5,9,11H,4,6H2,1H3
InChIKeyVMVYDFFXLOSMKO-UHFFFAOYSA-N
XLogP1.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1,3,7,7a-tetrahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(6-methyl-1,3,7,7a-tetrahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde (CID 174971113) is 2-(6-methyl-1,3,7,7a-tetrahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(6-methyl-1,3,7,7a-tetrahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(6-methyl-1,3,7,7a-tetrahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde is CC1=CC=C2COC(C(=O)C=O)C2C1.
What is the InChIKey of 2-(6-methyl-1,3,7,7a-tetrahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde?
The InChIKey is VMVYDFFXLOSMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-7-2-3-8-6-14-11(9(8)4-7)10(13)5-12/h2-3,5,9,11H,4,6H2,1H3.
What are the key properties of 2-(6-methyl-1,3,7,7a-tetrahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde?
2-(6-methyl-1,3,7,7a-tetrahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde has a molecular weight of 192.21 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1,3,7,7a-tetrahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174971113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).