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

C16H32O2 — CID 123573434

IUPAC5,5,6-trimethyl-1-(3-methylpentan-3-yloxy)heptan-4-one
SMILESCCC(C)(CC)OCCCC(=O)C(C)(C)C(C)C
InChIInChI=1S/C16H32O2/c1-8-16(7,9-2)18-12-10-11-14(17)15(5,6)13(3)4/h13H,8-12H2,1-7H3
InChIKeyGABRYNHMAUKWQA-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.61
Rot. Bonds9

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

5,5,6-trimethyl-1-(3-methylpentan-3-yloxy)heptan-4-one (PubChem CID 123573434) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 5,5,6-trimethyl-1-(3-methylpentan-3-yloxy)heptan-4-one.

Molecular Properties

Compound Name5,5,6-trimethyl-1-(3-methylpentan-3-yloxy)heptan-4-one
PubChem CID123573434
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name5,5,6-trimethyl-1-(3-methylpentan-3-yloxy)heptan-4-one
SMILESCCC(C)(CC)OCCCC(=O)C(C)(C)C(C)C
InChIInChI=1S/C16H32O2/c1-8-16(7,9-2)18-12-10-11-14(17)15(5,6)13(3)4/h13H,8-12H2,1-7H3
InChIKeyGABRYNHMAUKWQA-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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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Related Compounds

5,5,6-trimethyl-1-(3-methylbutoxy)heptan-4-one
CID 161336615
2,3,3,10-tetramethylundecan-4-one
CID 161336614
5-ethyl-5-methyl-1-(2-methylbutan-2-yloxy)heptan-4-one
CID 88875177
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
bis(3-methylpentan-3-yl) butanedioate
CID 141267008
2,3-dimethyl-3-propoxyheptan-4-one
CID 83225943
4,5,5-trimethylundecan-6-one
CID 173241130
3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
CID 148963643
3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one
CID 89425948
[2-methyl-4-(3-methylpentan-3-yloxy)butan-2-yl] 2-methylprop-2-enoate
CID 123706360
2-(3-methylpentan-3-yloxy)ethanamine
CID 87222058

Frequently Asked Questions

What is the IUPAC name of 5,5,6-trimethyl-1-(3-methylpentan-3-yloxy)heptan-4-one?
The IUPAC name of 5,5,6-trimethyl-1-(3-methylpentan-3-yloxy)heptan-4-one (CID 123573434) is 5,5,6-trimethyl-1-(3-methylpentan-3-yloxy)heptan-4-one.
What is the SMILES notation for 5,5,6-trimethyl-1-(3-methylpentan-3-yloxy)heptan-4-one?
The canonical SMILES for 5,5,6-trimethyl-1-(3-methylpentan-3-yloxy)heptan-4-one is CCC(C)(CC)OCCCC(=O)C(C)(C)C(C)C.
What is the InChIKey of 5,5,6-trimethyl-1-(3-methylpentan-3-yloxy)heptan-4-one?
The InChIKey is GABRYNHMAUKWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-8-16(7,9-2)18-12-10-11-14(17)15(5,6)13(3)4/h13H,8-12H2,1-7H3.
What are the key properties of 5,5,6-trimethyl-1-(3-methylpentan-3-yloxy)heptan-4-one?
5,5,6-trimethyl-1-(3-methylpentan-3-yloxy)heptan-4-one has a molecular weight of 256.43 g/mol, XLogP of 4.61, 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-methylpentan-3-yloxy)heptan-4-one is sourced from PubChem (CID 123573434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).