1-[(2-methylpropan-2-yl)oxy]pentan-2-one

C9H18O2 — CID 12696216

IUPAC1-[(2-methylpropan-2-yl)oxy]pentan-2-one
SMILESCCCC(=O)COC(C)(C)C
InChIInChI=1S/C9H18O2/c1-5-6-8(10)7-11-9(2,3)4/h5-7H2,1-4H3
InChIKeyROLXBCZRHVPITO-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.17
Rot. Bonds4

About 1-[(2-methylpropan-2-yl)oxy]pentan-2-one

1-[(2-methylpropan-2-yl)oxy]pentan-2-one (PubChem CID 12696216) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]pentan-2-one.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]pentan-2-one
PubChem CID12696216
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name1-[(2-methylpropan-2-yl)oxy]pentan-2-one
SMILESCCCC(=O)COC(C)(C)C
InChIInChI=1S/C9H18O2/c1-5-6-8(10)7-11-9(2,3)4/h5-7H2,1-4H3
InChIKeyROLXBCZRHVPITO-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]pentan-2-one?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]pentan-2-one (CID 12696216) is 1-[(2-methylpropan-2-yl)oxy]pentan-2-one.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]pentan-2-one?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]pentan-2-one is CCCC(=O)COC(C)(C)C.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]pentan-2-one?
The InChIKey is ROLXBCZRHVPITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-6-8(10)7-11-9(2,3)4/h5-7H2,1-4H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]pentan-2-one?
1-[(2-methylpropan-2-yl)oxy]pentan-2-one has a molecular weight of 158.24 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]pentan-2-one is sourced from PubChem (CID 12696216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).