4-(4-methylphenyl)oxane-2-carbaldehyde

C13H16O2 — CID 175388457

IUPAC4-(4-methylphenyl)oxane-2-carbaldehyde
SMILESCc1ccc(C2CCOC(C=O)C2)cc1
InChIInChI=1S/C13H16O2/c1-10-2-4-11(5-3-10)12-6-7-15-13(8-12)9-14/h2-5,9,12-13H,6-8H2,1H3
InChIKeySUOPUQHHBVZQFP-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.46
Rot. Bonds2

About 4-(4-methylphenyl)oxane-2-carbaldehyde

4-(4-methylphenyl)oxane-2-carbaldehyde (PubChem CID 175388457) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-(4-methylphenyl)oxane-2-carbaldehyde.

Molecular Properties

Compound Name4-(4-methylphenyl)oxane-2-carbaldehyde
PubChem CID175388457
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name4-(4-methylphenyl)oxane-2-carbaldehyde
SMILESCc1ccc(C2CCOC(C=O)C2)cc1
InChIInChI=1S/C13H16O2/c1-10-2-4-11(5-3-10)12-6-7-15-13(8-12)9-14/h2-5,9,12-13H,6-8H2,1H3
InChIKeySUOPUQHHBVZQFP-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.46
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 4-(4-methylphenyl)oxane-2-carbaldehyde?
The IUPAC name of 4-(4-methylphenyl)oxane-2-carbaldehyde (CID 175388457) is 4-(4-methylphenyl)oxane-2-carbaldehyde.
What is the SMILES notation for 4-(4-methylphenyl)oxane-2-carbaldehyde?
The canonical SMILES for 4-(4-methylphenyl)oxane-2-carbaldehyde is Cc1ccc(C2CCOC(C=O)C2)cc1.
What is the InChIKey of 4-(4-methylphenyl)oxane-2-carbaldehyde?
The InChIKey is SUOPUQHHBVZQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-10-2-4-11(5-3-10)12-6-7-15-13(8-12)9-14/h2-5,9,12-13H,6-8H2,1H3.
What are the key properties of 4-(4-methylphenyl)oxane-2-carbaldehyde?
4-(4-methylphenyl)oxane-2-carbaldehyde has a molecular weight of 204.27 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)oxane-2-carbaldehyde is sourced from PubChem (CID 175388457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).