2-methyl-2-(oxan-3-yl)propanal

C9H16O2 — CID 131210015

IUPAC2-methyl-2-(oxan-3-yl)propanal
SMILESCC(C)(C=O)C1CCCOC1
InChIInChI=1S/C9H16O2/c1-9(2,7-10)8-4-3-5-11-6-8/h7-8H,3-6H2,1-2H3
InChIKeyBKFUYIAHPYFDFB-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.64
Rot. Bonds2

About 2-methyl-2-(oxan-3-yl)propanal

2-methyl-2-(oxan-3-yl)propanal (PubChem CID 131210015) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2-methyl-2-(oxan-3-yl)propanal.

Molecular Properties

Compound Name2-methyl-2-(oxan-3-yl)propanal
PubChem CID131210015
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2-methyl-2-(oxan-3-yl)propanal
SMILESCC(C)(C=O)C1CCCOC1
InChIInChI=1S/C9H16O2/c1-9(2,7-10)8-4-3-5-11-6-8/h7-8H,3-6H2,1-2H3
InChIKeyBKFUYIAHPYFDFB-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
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-methyl-2-(oxan-3-yl)propanal?
The IUPAC name of 2-methyl-2-(oxan-3-yl)propanal (CID 131210015) is 2-methyl-2-(oxan-3-yl)propanal.
What is the SMILES notation for 2-methyl-2-(oxan-3-yl)propanal?
The canonical SMILES for 2-methyl-2-(oxan-3-yl)propanal is CC(C)(C=O)C1CCCOC1.
What is the InChIKey of 2-methyl-2-(oxan-3-yl)propanal?
The InChIKey is BKFUYIAHPYFDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-9(2,7-10)8-4-3-5-11-6-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-methyl-2-(oxan-3-yl)propanal?
2-methyl-2-(oxan-3-yl)propanal has a molecular weight of 156.22 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(oxan-3-yl)propanal is sourced from PubChem (CID 131210015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).