5,5,6-trimethyl-1-(3-methylbutoxy)heptan-4-one

C15H30O2 — CID 161336615

IUPAC5,5,6-trimethyl-1-(3-methylbutoxy)heptan-4-one
SMILESCC(C)CCOCCCC(=O)C(C)(C)C(C)C
InChIInChI=1S/C15H30O2/c1-12(2)9-11-17-10-7-8-14(16)15(5,6)13(3)4/h12-13H,7-11H2,1-6H3
InChIKeyMTAFLRLNMVXQGJ-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.08
Rot. Bonds9

About 5,5,6-trimethyl-1-(3-methylbutoxy)heptan-4-one

5,5,6-trimethyl-1-(3-methylbutoxy)heptan-4-one (PubChem CID 161336615) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 5,5,6-trimethyl-1-(3-methylbutoxy)heptan-4-one.

Molecular Properties

Compound Name5,5,6-trimethyl-1-(3-methylbutoxy)heptan-4-one
PubChem CID161336615
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name5,5,6-trimethyl-1-(3-methylbutoxy)heptan-4-one
SMILESCC(C)CCOCCCC(=O)C(C)(C)C(C)C
InChIInChI=1S/C15H30O2/c1-12(2)9-11-17-10-7-8-14(16)15(5,6)13(3)4/h12-13H,7-11H2,1-6H3
InChIKeyMTAFLRLNMVXQGJ-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.08
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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Related Compounds

2,3,3,10-tetramethylundecan-4-one
CID 161336614
5,5,6-trimethyl-1-(3-methylpentan-3-yloxy)heptan-4-one
CID 123573434
1-(3-methylbutoxy)heptan-4-one
CID 61484387
6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
CID 148963643
propan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
CID 121469653
14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione
CID 163560833
6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one
CID 148918739
5-(4-methylpentoxy)pentan-2-one
CID 43793745
6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane
CID 162169211
propyl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
CID 121470462
7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 140909665
3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one
CID 169040434

Frequently Asked Questions

What is the IUPAC name of 5,5,6-trimethyl-1-(3-methylbutoxy)heptan-4-one?
The IUPAC name of 5,5,6-trimethyl-1-(3-methylbutoxy)heptan-4-one (CID 161336615) is 5,5,6-trimethyl-1-(3-methylbutoxy)heptan-4-one.
What is the SMILES notation for 5,5,6-trimethyl-1-(3-methylbutoxy)heptan-4-one?
The canonical SMILES for 5,5,6-trimethyl-1-(3-methylbutoxy)heptan-4-one is CC(C)CCOCCCC(=O)C(C)(C)C(C)C.
What is the InChIKey of 5,5,6-trimethyl-1-(3-methylbutoxy)heptan-4-one?
The InChIKey is MTAFLRLNMVXQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-12(2)9-11-17-10-7-8-14(16)15(5,6)13(3)4/h12-13H,7-11H2,1-6H3.
What are the key properties of 5,5,6-trimethyl-1-(3-methylbutoxy)heptan-4-one?
5,5,6-trimethyl-1-(3-methylbutoxy)heptan-4-one has a molecular weight of 242.40 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6-trimethyl-1-(3-methylbutoxy)heptan-4-one is sourced from PubChem (CID 161336615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).