7-(3,3-dimethylbutoxy)-7-methyloctan-2-one

C15H30O2 — CID 123187704

IUPAC7-(3,3-dimethylbutoxy)-7-methyloctan-2-one
SMILESCC(=O)CCCCC(C)(C)OCCC(C)(C)C
InChIInChI=1S/C15H30O2/c1-13(16)9-7-8-10-15(5,6)17-12-11-14(2,3)4/h7-12H2,1-6H3
InChIKeyYJXSBQRRMGFZAH-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.37
Rot. Bonds8

About 7-(3,3-dimethylbutoxy)-7-methyloctan-2-one

7-(3,3-dimethylbutoxy)-7-methyloctan-2-one (PubChem CID 123187704) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 7-(3,3-dimethylbutoxy)-7-methyloctan-2-one.

Molecular Properties

Compound Name7-(3,3-dimethylbutoxy)-7-methyloctan-2-one
PubChem CID123187704
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name7-(3,3-dimethylbutoxy)-7-methyloctan-2-one
SMILESCC(=O)CCCCC(C)(C)OCCC(C)(C)C
InChIInChI=1S/C15H30O2/c1-13(16)9-7-8-10-15(5,6)17-12-11-14(2,3)4/h7-12H2,1-6H3
InChIKeyYJXSBQRRMGFZAH-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.37
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 7-(3,3-dimethylbutoxy)-7-methyloctan-2-one?
The IUPAC name of 7-(3,3-dimethylbutoxy)-7-methyloctan-2-one (CID 123187704) is 7-(3,3-dimethylbutoxy)-7-methyloctan-2-one.
What is the SMILES notation for 7-(3,3-dimethylbutoxy)-7-methyloctan-2-one?
The canonical SMILES for 7-(3,3-dimethylbutoxy)-7-methyloctan-2-one is CC(=O)CCCCC(C)(C)OCCC(C)(C)C.
What is the InChIKey of 7-(3,3-dimethylbutoxy)-7-methyloctan-2-one?
The InChIKey is YJXSBQRRMGFZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-13(16)9-7-8-10-15(5,6)17-12-11-14(2,3)4/h7-12H2,1-6H3.
What are the key properties of 7-(3,3-dimethylbutoxy)-7-methyloctan-2-one?
7-(3,3-dimethylbutoxy)-7-methyloctan-2-one has a molecular weight of 242.40 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-dimethylbutoxy)-7-methyloctan-2-one is sourced from PubChem (CID 123187704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).