2-(5,5-dimethylhexoxy)-2,4,4-trimethylpentan-3-one

C16H32O2 — CID 159964177

IUPAC2-(5,5-dimethylhexoxy)-2,4,4-trimethylpentan-3-one
SMILESCC(C)(C)CCCCOC(C)(C)C(=O)C(C)(C)C
InChIInChI=1S/C16H32O2/c1-14(2,3)11-9-10-12-18-16(7,8)13(17)15(4,5)6/h9-12H2,1-8H3
InChIKeyDSBJHJQURNFNHS-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.61
Rot. Bonds6

About 2-(5,5-dimethylhexoxy)-2,4,4-trimethylpentan-3-one

2-(5,5-dimethylhexoxy)-2,4,4-trimethylpentan-3-one (PubChem CID 159964177) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 2-(5,5-dimethylhexoxy)-2,4,4-trimethylpentan-3-one.

Molecular Properties

Compound Name2-(5,5-dimethylhexoxy)-2,4,4-trimethylpentan-3-one
PubChem CID159964177
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name2-(5,5-dimethylhexoxy)-2,4,4-trimethylpentan-3-one
SMILESCC(C)(C)CCCCOC(C)(C)C(=O)C(C)(C)C
InChIInChI=1S/C16H32O2/c1-14(2,3)11-9-10-12-18-16(7,8)13(17)15(4,5)6/h9-12H2,1-8H3
InChIKeyDSBJHJQURNFNHS-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.61
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 2-(5,5-dimethylhexoxy)-2,4,4-trimethylpentan-3-one?
The IUPAC name of 2-(5,5-dimethylhexoxy)-2,4,4-trimethylpentan-3-one (CID 159964177) is 2-(5,5-dimethylhexoxy)-2,4,4-trimethylpentan-3-one.
What is the SMILES notation for 2-(5,5-dimethylhexoxy)-2,4,4-trimethylpentan-3-one?
The canonical SMILES for 2-(5,5-dimethylhexoxy)-2,4,4-trimethylpentan-3-one is CC(C)(C)CCCCOC(C)(C)C(=O)C(C)(C)C.
What is the InChIKey of 2-(5,5-dimethylhexoxy)-2,4,4-trimethylpentan-3-one?
The InChIKey is DSBJHJQURNFNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-14(2,3)11-9-10-12-18-16(7,8)13(17)15(4,5)6/h9-12H2,1-8H3.
What are the key properties of 2-(5,5-dimethylhexoxy)-2,4,4-trimethylpentan-3-one?
2-(5,5-dimethylhexoxy)-2,4,4-trimethylpentan-3-one has a molecular weight of 256.43 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylhexoxy)-2,4,4-trimethylpentan-3-one is sourced from PubChem (CID 159964177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).