5-butoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one

C13H23F3O2 — CID 10683331

IUPAC5-butoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one
SMILESCCCCOC(CC(=O)C(C)(C)C)CC(F)(F)F
InChIInChI=1S/C13H23F3O2/c1-5-6-7-18-10(9-13(14,15)16)8-11(17)12(2,3)4/h10H,5-9H2,1-4H3
InChIKeyPZMVIJCUFGGNTM-UHFFFAOYSA-N
MW268.32 g/mol
LogP4.13
Rot. Bonds7

About 5-butoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one

5-butoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one (PubChem CID 10683331) has the molecular formula C13H23F3O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-butoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one.

Molecular Properties

Compound Name5-butoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one
PubChem CID10683331
Molecular FormulaC13H23F3O2
Molecular Weight268.32 g/mol
Exact Mass268.17
IUPAC Name5-butoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one
SMILESCCCCOC(CC(=O)C(C)(C)C)CC(F)(F)F
InChIInChI=1S/C13H23F3O2/c1-5-6-7-18-10(9-13(14,15)16)8-11(17)12(2,3)4/h10H,5-9H2,1-4H3
InChIKeyPZMVIJCUFGGNTM-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 54.13
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 5-butoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one?
The IUPAC name of 5-butoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one (CID 10683331) is 5-butoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one.
What is the SMILES notation for 5-butoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one?
The canonical SMILES for 5-butoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one is CCCCOC(CC(=O)C(C)(C)C)CC(F)(F)F.
What is the InChIKey of 5-butoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one?
The InChIKey is PZMVIJCUFGGNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2/c1-5-6-7-18-10(9-13(14,15)16)8-11(17)12(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of 5-butoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one?
5-butoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one has a molecular weight of 268.32 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-7,7,7-trifluoro-2,2-dimethylheptan-3-one is sourced from PubChem (CID 10683331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).