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

C11H12O2 — CID 175560002

IUPAC3,3-dimethyl-1H-2-benzofuran-1-carbaldehyde
SMILESCC1(C)OC(C=O)c2ccccc21
InChIInChI=1S/C11H12O2/c1-11(2)9-6-4-3-5-8(9)10(7-12)13-11/h3-7,10H,1-2H3
InChIKeyMQUNAFCGJFWAFU-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.19
Rot. Bonds1

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

3,3-dimethyl-1H-2-benzofuran-1-carbaldehyde (PubChem CID 175560002) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 3,3-dimethyl-1H-2-benzofuran-1-carbaldehyde.

Molecular Properties

Compound Name3,3-dimethyl-1H-2-benzofuran-1-carbaldehyde
PubChem CID175560002
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name3,3-dimethyl-1H-2-benzofuran-1-carbaldehyde
SMILESCC1(C)OC(C=O)c2ccccc21
InChIInChI=1S/C11H12O2/c1-11(2)9-6-4-3-5-8(9)10(7-12)13-11/h3-7,10H,1-2H3
InChIKeyMQUNAFCGJFWAFU-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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-1H-2-benzofuran-1-carbaldehyde?
The IUPAC name of 3,3-dimethyl-1H-2-benzofuran-1-carbaldehyde (CID 175560002) is 3,3-dimethyl-1H-2-benzofuran-1-carbaldehyde.
What is the SMILES notation for 3,3-dimethyl-1H-2-benzofuran-1-carbaldehyde?
The canonical SMILES for 3,3-dimethyl-1H-2-benzofuran-1-carbaldehyde is CC1(C)OC(C=O)c2ccccc21.
What is the InChIKey of 3,3-dimethyl-1H-2-benzofuran-1-carbaldehyde?
The InChIKey is MQUNAFCGJFWAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-11(2)9-6-4-3-5-8(9)10(7-12)13-11/h3-7,10H,1-2H3.
What are the key properties of 3,3-dimethyl-1H-2-benzofuran-1-carbaldehyde?
3,3-dimethyl-1H-2-benzofuran-1-carbaldehyde has a molecular weight of 176.22 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1H-2-benzofuran-1-carbaldehyde is sourced from PubChem (CID 175560002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).