2-methyl-2-[[5-(2-methylpropanoyl)oxan-3-yl]methyl]-3-(oxan-4-yl)propanal

C19H32O4 — CID 138474530

IUPAC2-methyl-2-[[5-(2-methylpropanoyl)oxan-3-yl]methyl]-3-(oxan-4-yl)propanal
SMILESCC(C)C(=O)C1COCC(CC(C)(C=O)CC2CCOCC2)C1
InChIInChI=1S/C19H32O4/c1-14(2)18(21)17-8-16(11-23-12-17)10-19(3,13-20)9-15-4-6-22-7-5-15/h13-17H,4-12H2,1-3H3
InChIKeyQVWREIILBJIGFN-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.28
Rot. Bonds7

About 2-methyl-2-[[5-(2-methylpropanoyl)oxan-3-yl]methyl]-3-(oxan-4-yl)propanal

2-methyl-2-[[5-(2-methylpropanoyl)oxan-3-yl]methyl]-3-(oxan-4-yl)propanal (PubChem CID 138474530) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-methyl-2-[[5-(2-methylpropanoyl)oxan-3-yl]methyl]-3-(oxan-4-yl)propanal.

Molecular Properties

Compound Name2-methyl-2-[[5-(2-methylpropanoyl)oxan-3-yl]methyl]-3-(oxan-4-yl)propanal
PubChem CID138474530
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name2-methyl-2-[[5-(2-methylpropanoyl)oxan-3-yl]methyl]-3-(oxan-4-yl)propanal
SMILESCC(C)C(=O)C1COCC(CC(C)(C=O)CC2CCOCC2)C1
InChIInChI=1S/C19H32O4/c1-14(2)18(21)17-8-16(11-23-12-17)10-19(3,13-20)9-15-4-6-22-7-5-15/h13-17H,4-12H2,1-3H3
InChIKeyQVWREIILBJIGFN-UHFFFAOYSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(3S)-oxolan-3-yl]propan-1-one
CID 58423021
2,2-dimethyl-3-(oxan-4-yl)propanal
CID 87406928
1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one
CID 103986313
5-methyl-1-(oxolan-3-yl)hexan-2-one
CID 103986168
2-methyl-3-[(3S)-oxolan-3-yl]propanamide
CID 162453240
(3S)-3-(2,2-dimethylpropyl)oxolane
CID 139100718
(2R)-4-(oxan-4-yl)butan-2-ol
CID 94422374
(2S)-4-(oxan-4-yl)butan-2-ol
CID 94422373
3-(ethylamino)-2-methyl-1-(oxolan-3-yl)propan-1-one
CID 116565198
2-methyl-1-[4-(3-methylbutyl)cyclohexyl]propan-1-one
CID 158556884
2-methyl-N-(oxolan-3-ylmethyl)propanamide
CID 60757135
3-methyl-1-(oxolan-3-yl)pentan-2-one
CID 103986310

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[5-(2-methylpropanoyl)oxan-3-yl]methyl]-3-(oxan-4-yl)propanal?
The IUPAC name of 2-methyl-2-[[5-(2-methylpropanoyl)oxan-3-yl]methyl]-3-(oxan-4-yl)propanal (CID 138474530) is 2-methyl-2-[[5-(2-methylpropanoyl)oxan-3-yl]methyl]-3-(oxan-4-yl)propanal.
What is the SMILES notation for 2-methyl-2-[[5-(2-methylpropanoyl)oxan-3-yl]methyl]-3-(oxan-4-yl)propanal?
The canonical SMILES for 2-methyl-2-[[5-(2-methylpropanoyl)oxan-3-yl]methyl]-3-(oxan-4-yl)propanal is CC(C)C(=O)C1COCC(CC(C)(C=O)CC2CCOCC2)C1.
What is the InChIKey of 2-methyl-2-[[5-(2-methylpropanoyl)oxan-3-yl]methyl]-3-(oxan-4-yl)propanal?
The InChIKey is QVWREIILBJIGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-14(2)18(21)17-8-16(11-23-12-17)10-19(3,13-20)9-15-4-6-22-7-5-15/h13-17H,4-12H2,1-3H3.
What are the key properties of 2-methyl-2-[[5-(2-methylpropanoyl)oxan-3-yl]methyl]-3-(oxan-4-yl)propanal?
2-methyl-2-[[5-(2-methylpropanoyl)oxan-3-yl]methyl]-3-(oxan-4-yl)propanal has a molecular weight of 324.46 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[5-(2-methylpropanoyl)oxan-3-yl]methyl]-3-(oxan-4-yl)propanal is sourced from PubChem (CID 138474530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).