2-propan-2-yl-3H-1-benzofuran-2-carbaldehyde

C12H14O2 — CID 117046048

IUPAC2-propan-2-yl-3H-1-benzofuran-2-carbaldehyde
SMILESCC(C)C1(C=O)Cc2ccccc2O1
InChIInChI=1S/C12H14O2/c1-9(2)12(8-13)7-10-5-3-4-6-11(10)14-12/h3-6,8-9H,7H2,1-2H3
InChIKeyXRVCUVFEEPENAF-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.22
Rot. Bonds2

About 2-propan-2-yl-3H-1-benzofuran-2-carbaldehyde

2-propan-2-yl-3H-1-benzofuran-2-carbaldehyde (PubChem CID 117046048) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-propan-2-yl-3H-1-benzofuran-2-carbaldehyde.

Molecular Properties

Compound Name2-propan-2-yl-3H-1-benzofuran-2-carbaldehyde
PubChem CID117046048
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name2-propan-2-yl-3H-1-benzofuran-2-carbaldehyde
SMILESCC(C)C1(C=O)Cc2ccccc2O1
InChIInChI=1S/C12H14O2/c1-9(2)12(8-13)7-10-5-3-4-6-11(10)14-12/h3-6,8-9H,7H2,1-2H3
InChIKeyXRVCUVFEEPENAF-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.22
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 2-propan-2-yl-3H-1-benzofuran-2-carbaldehyde?
The IUPAC name of 2-propan-2-yl-3H-1-benzofuran-2-carbaldehyde (CID 117046048) is 2-propan-2-yl-3H-1-benzofuran-2-carbaldehyde.
What is the SMILES notation for 2-propan-2-yl-3H-1-benzofuran-2-carbaldehyde?
The canonical SMILES for 2-propan-2-yl-3H-1-benzofuran-2-carbaldehyde is CC(C)C1(C=O)Cc2ccccc2O1.
What is the InChIKey of 2-propan-2-yl-3H-1-benzofuran-2-carbaldehyde?
The InChIKey is XRVCUVFEEPENAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-9(2)12(8-13)7-10-5-3-4-6-11(10)14-12/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 2-propan-2-yl-3H-1-benzofuran-2-carbaldehyde?
2-propan-2-yl-3H-1-benzofuran-2-carbaldehyde has a molecular weight of 190.24 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3H-1-benzofuran-2-carbaldehyde is sourced from PubChem (CID 117046048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).