4-(2-methylpropoxy)butan-2-one

C8H16O2 — CID 537792

IUPAC4-(2-methylpropoxy)butan-2-one
SMILESCC(=O)CCOCC(C)C
InChIInChI=1S/C8H16O2/c1-7(2)6-10-5-4-8(3)9/h7H,4-6H2,1-3H3
InChIKeyVDVQAHFUWSAGRT-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.64
Rot. Bonds5

About 4-(2-methylpropoxy)butan-2-one

4-(2-methylpropoxy)butan-2-one (PubChem CID 537792) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 4-(2-methylpropoxy)butan-2-one.

Molecular Properties

Compound Name4-(2-methylpropoxy)butan-2-one
PubChem CID537792
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name4-(2-methylpropoxy)butan-2-one
SMILESCC(=O)CCOCC(C)C
InChIInChI=1S/C8H16O2/c1-7(2)6-10-5-4-8(3)9/h7H,4-6H2,1-3H3
InChIKeyVDVQAHFUWSAGRT-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)butan-2-one?
The IUPAC name of 4-(2-methylpropoxy)butan-2-one (CID 537792) is 4-(2-methylpropoxy)butan-2-one.
What is the SMILES notation for 4-(2-methylpropoxy)butan-2-one?
The canonical SMILES for 4-(2-methylpropoxy)butan-2-one is CC(=O)CCOCC(C)C.
What is the InChIKey of 4-(2-methylpropoxy)butan-2-one?
The InChIKey is VDVQAHFUWSAGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-7(2)6-10-5-4-8(3)9/h7H,4-6H2,1-3H3.
What are the key properties of 4-(2-methylpropoxy)butan-2-one?
4-(2-methylpropoxy)butan-2-one has a molecular weight of 144.21 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)butan-2-one is sourced from PubChem (CID 537792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).