3,3,7-trimethyl-2H-1-benzofuran-5-carbaldehyde

C12H14O2 — CID 77230778

IUPAC3,3,7-trimethyl-2H-1-benzofuran-5-carbaldehyde
SMILESCc1cc(C=O)cc2c1OCC2(C)C
InChIInChI=1S/C12H14O2/c1-8-4-9(6-13)5-10-11(8)14-7-12(10,2)3/h4-6H,7H2,1-3H3
InChIKeyQLZBCMCCGULZRP-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.48
Rot. Bonds1

About 3,3,7-trimethyl-2H-1-benzofuran-5-carbaldehyde

3,3,7-trimethyl-2H-1-benzofuran-5-carbaldehyde (PubChem CID 77230778) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3,3,7-trimethyl-2H-1-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name3,3,7-trimethyl-2H-1-benzofuran-5-carbaldehyde
PubChem CID77230778
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name3,3,7-trimethyl-2H-1-benzofuran-5-carbaldehyde
SMILESCc1cc(C=O)cc2c1OCC2(C)C
InChIInChI=1S/C12H14O2/c1-8-4-9(6-13)5-10-11(8)14-7-12(10,2)3/h4-6H,7H2,1-3H3
InChIKeyQLZBCMCCGULZRP-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.48
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 3,3,7-trimethyl-2H-1-benzofuran-5-carbaldehyde?
The IUPAC name of 3,3,7-trimethyl-2H-1-benzofuran-5-carbaldehyde (CID 77230778) is 3,3,7-trimethyl-2H-1-benzofuran-5-carbaldehyde.
What is the SMILES notation for 3,3,7-trimethyl-2H-1-benzofuran-5-carbaldehyde?
The canonical SMILES for 3,3,7-trimethyl-2H-1-benzofuran-5-carbaldehyde is Cc1cc(C=O)cc2c1OCC2(C)C.
What is the InChIKey of 3,3,7-trimethyl-2H-1-benzofuran-5-carbaldehyde?
The InChIKey is QLZBCMCCGULZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-8-4-9(6-13)5-10-11(8)14-7-12(10,2)3/h4-6H,7H2,1-3H3.
What are the key properties of 3,3,7-trimethyl-2H-1-benzofuran-5-carbaldehyde?
3,3,7-trimethyl-2H-1-benzofuran-5-carbaldehyde has a molecular weight of 190.24 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-2H-1-benzofuran-5-carbaldehyde is sourced from PubChem (CID 77230778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).