3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde

C11H12O2 — CID 20536180

IUPAC3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde
SMILESCC1(C)COc2ccc(C=O)cc21
InChIInChI=1S/C11H12O2/c1-11(2)7-13-10-4-3-8(6-12)5-9(10)11/h3-6H,7H2,1-2H3
InChIKeyTZLRRLCYJFZGDY-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.17
Rot. Bonds1

About 3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde

3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde (PubChem CID 20536180) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde
PubChem CID20536180
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde
SMILESCC1(C)COc2ccc(C=O)cc21
InChIInChI=1S/C11H12O2/c1-11(2)7-13-10-4-3-8(6-12)5-9(10)11/h3-6H,7H2,1-2H3
InChIKeyTZLRRLCYJFZGDY-UHFFFAOYSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde?
The IUPAC name of 3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde (CID 20536180) is 3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde.
What is the SMILES notation for 3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde?
The canonical SMILES for 3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde is CC1(C)COc2ccc(C=O)cc21.
What is the InChIKey of 3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde?
The InChIKey is TZLRRLCYJFZGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-11(2)7-13-10-4-3-8(6-12)5-9(10)11/h3-6H,7H2,1-2H3.
What are the key properties of 3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde?
3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde has a molecular weight of 176.22 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde is sourced from PubChem (CID 20536180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).