3-methyl-4-[(2-methylpropan-2-yl)oxy]butanal

C9H18O2 — CID 12923322

IUPAC3-methyl-4-[(2-methylpropan-2-yl)oxy]butanal
SMILESCC(CC=O)COC(C)(C)C
InChIInChI=1S/C9H18O2/c1-8(5-6-10)7-11-9(2,3)4/h6,8H,5,7H2,1-4H3
InChIKeyLWUOLHGWBANCNQ-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.03
Rot. Bonds4

About 3-methyl-4-[(2-methylpropan-2-yl)oxy]butanal

3-methyl-4-[(2-methylpropan-2-yl)oxy]butanal (PubChem CID 12923322) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3-methyl-4-[(2-methylpropan-2-yl)oxy]butanal.

Molecular Properties

Compound Name3-methyl-4-[(2-methylpropan-2-yl)oxy]butanal
PubChem CID12923322
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3-methyl-4-[(2-methylpropan-2-yl)oxy]butanal
SMILESCC(CC=O)COC(C)(C)C
InChIInChI=1S/C9H18O2/c1-8(5-6-10)7-11-9(2,3)4/h6,8H,5,7H2,1-4H3
InChIKeyLWUOLHGWBANCNQ-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.03
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 3-methyl-4-[(2-methylpropan-2-yl)oxy]butanal?
The IUPAC name of 3-methyl-4-[(2-methylpropan-2-yl)oxy]butanal (CID 12923322) is 3-methyl-4-[(2-methylpropan-2-yl)oxy]butanal.
What is the SMILES notation for 3-methyl-4-[(2-methylpropan-2-yl)oxy]butanal?
The canonical SMILES for 3-methyl-4-[(2-methylpropan-2-yl)oxy]butanal is CC(CC=O)COC(C)(C)C.
What is the InChIKey of 3-methyl-4-[(2-methylpropan-2-yl)oxy]butanal?
The InChIKey is LWUOLHGWBANCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-8(5-6-10)7-11-9(2,3)4/h6,8H,5,7H2,1-4H3.
What are the key properties of 3-methyl-4-[(2-methylpropan-2-yl)oxy]butanal?
3-methyl-4-[(2-methylpropan-2-yl)oxy]butanal has a molecular weight of 158.24 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methylpropan-2-yl)oxy]butanal is sourced from PubChem (CID 12923322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).