6-[(2-methylpropan-2-yl)oxy]hexan-2-one

C10H20O2 — CID 43793724

IUPAC6-[(2-methylpropan-2-yl)oxy]hexan-2-one
SMILESCC(=O)CCCCOC(C)(C)C
InChIInChI=1S/C10H20O2/c1-9(11)7-5-6-8-12-10(2,3)4/h5-8H2,1-4H3
InChIKeyFWCXHGBKTZKEFB-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.56
Rot. Bonds5

About 6-[(2-methylpropan-2-yl)oxy]hexan-2-one

6-[(2-methylpropan-2-yl)oxy]hexan-2-one (PubChem CID 43793724) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxy]hexan-2-one.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxy]hexan-2-one
PubChem CID43793724
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name6-[(2-methylpropan-2-yl)oxy]hexan-2-one
SMILESCC(=O)CCCCOC(C)(C)C
InChIInChI=1S/C10H20O2/c1-9(11)7-5-6-8-12-10(2,3)4/h5-8H2,1-4H3
InChIKeyFWCXHGBKTZKEFB-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.56
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 6-[(2-methylpropan-2-yl)oxy]hexan-2-one?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxy]hexan-2-one (CID 43793724) is 6-[(2-methylpropan-2-yl)oxy]hexan-2-one.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxy]hexan-2-one?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxy]hexan-2-one is CC(=O)CCCCOC(C)(C)C.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxy]hexan-2-one?
The InChIKey is FWCXHGBKTZKEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-9(11)7-5-6-8-12-10(2,3)4/h5-8H2,1-4H3.
What are the key properties of 6-[(2-methylpropan-2-yl)oxy]hexan-2-one?
6-[(2-methylpropan-2-yl)oxy]hexan-2-one has a molecular weight of 172.27 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxy]hexan-2-one is sourced from PubChem (CID 43793724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).