2-methylpyran-2-carbaldehyde

C7H8O2 — CID 18185038

IUPAC2-methylpyran-2-carbaldehyde
SMILESCC1(C=O)C=CC=CO1
InChIInChI=1S/C7H8O2/c1-7(6-8)4-2-3-5-9-7/h2-6H,1H3
InChIKeyTTYQNTRSWGKFQT-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.04
Rot. Bonds1

About 2-methylpyran-2-carbaldehyde

2-methylpyran-2-carbaldehyde (PubChem CID 18185038) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 2-methylpyran-2-carbaldehyde.

Molecular Properties

Compound Name2-methylpyran-2-carbaldehyde
PubChem CID18185038
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name2-methylpyran-2-carbaldehyde
SMILESCC1(C=O)C=CC=CO1
InChIInChI=1S/C7H8O2/c1-7(6-8)4-2-3-5-9-7/h2-6H,1H3
InChIKeyTTYQNTRSWGKFQT-UHFFFAOYSA-N
XLogP1.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 51.04
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-methylpyran-2-carbaldehyde?
The IUPAC name of 2-methylpyran-2-carbaldehyde (CID 18185038) is 2-methylpyran-2-carbaldehyde.
What is the SMILES notation for 2-methylpyran-2-carbaldehyde?
The canonical SMILES for 2-methylpyran-2-carbaldehyde is CC1(C=O)C=CC=CO1.
What is the InChIKey of 2-methylpyran-2-carbaldehyde?
The InChIKey is TTYQNTRSWGKFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-7(6-8)4-2-3-5-9-7/h2-6H,1H3.
What are the key properties of 2-methylpyran-2-carbaldehyde?
2-methylpyran-2-carbaldehyde has a molecular weight of 124.14 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpyran-2-carbaldehyde is sourced from PubChem (CID 18185038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).