2,4-dimethylpyran-4-carbaldehyde

C8H10O2 — CID 157172145

IUPAC2,4-dimethylpyran-4-carbaldehyde
SMILESCC1=CC(C)(C=O)C=CO1
InChIInChI=1S/C8H10O2/c1-7-5-8(2,6-9)3-4-10-7/h3-6H,1-2H3
InChIKeySHWCKYWSJUJEAP-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.64
Rot. Bonds1

About 2,4-dimethylpyran-4-carbaldehyde

2,4-dimethylpyran-4-carbaldehyde (PubChem CID 157172145) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 2,4-dimethylpyran-4-carbaldehyde.

Molecular Properties

Compound Name2,4-dimethylpyran-4-carbaldehyde
PubChem CID157172145
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name2,4-dimethylpyran-4-carbaldehyde
SMILESCC1=CC(C)(C=O)C=CO1
InChIInChI=1S/C8H10O2/c1-7-5-8(2,6-9)3-4-10-7/h3-6H,1-2H3
InChIKeySHWCKYWSJUJEAP-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.64
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 2,4-dimethylpyran-4-carbaldehyde?
The IUPAC name of 2,4-dimethylpyran-4-carbaldehyde (CID 157172145) is 2,4-dimethylpyran-4-carbaldehyde.
What is the SMILES notation for 2,4-dimethylpyran-4-carbaldehyde?
The canonical SMILES for 2,4-dimethylpyran-4-carbaldehyde is CC1=CC(C)(C=O)C=CO1.
What is the InChIKey of 2,4-dimethylpyran-4-carbaldehyde?
The InChIKey is SHWCKYWSJUJEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-7-5-8(2,6-9)3-4-10-7/h3-6H,1-2H3.
What are the key properties of 2,4-dimethylpyran-4-carbaldehyde?
2,4-dimethylpyran-4-carbaldehyde has a molecular weight of 138.17 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpyran-4-carbaldehyde is sourced from PubChem (CID 157172145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).