2,6-dimethylheptan-4-one;pentyl acetate

C16H32O3 — CID 88815100

IUPAC2,6-dimethylheptan-4-one;pentyl acetate
SMILESCC(C)CC(=O)CC(C)C.CCCCCOC(C)=O
InChIInChI=1S/C9H18O.C7H14O2/c1-7(2)5-9(10)6-8(3)4;1-3-4-5-6-9-7(2)8/h7-8H,5-6H2,1-4H3;3-6H2,1-2H3
InChIKeyGTVGZVAJQDOPKV-UHFFFAOYSA-N
MW272.43 g/mol
LogP4.39
Rot. Bonds8

About 2,6-dimethylheptan-4-one;pentyl acetate

2,6-dimethylheptan-4-one;pentyl acetate (PubChem CID 88815100) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is 2,6-dimethylheptan-4-one;pentyl acetate.

Molecular Properties

Compound Name2,6-dimethylheptan-4-one;pentyl acetate
PubChem CID88815100
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Name2,6-dimethylheptan-4-one;pentyl acetate
SMILESCC(C)CC(=O)CC(C)C.CCCCCOC(C)=O
InChIInChI=1S/C9H18O.C7H14O2/c1-7(2)5-9(10)6-8(3)4;1-3-4-5-6-9-7(2)8/h7-8H,5-6H2,1-4H3;3-6H2,1-2H3
InChIKeyGTVGZVAJQDOPKV-UHFFFAOYSA-N
XLogP4.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butan-2-one;butyl acetate;4-methylpentan-2-one
CID 165016573
alumane;hexyl acetate
CID 174832794
azane;tetradecyl acetate
CID 87432458
magnesium;hydride;pentyl acetate
CID 174803356
CID 162323537
CID 162323537
butyl acetate;2-methylpropan-1-ol
CID 118093159
nonyl 3-methylbutanoate
CID 5463914
ethanol;hexadecyl acetate
CID 87919670
calcium;hydride;octadecyl acetate
CID 174802798
magnesium;hydride;nonyl acetate
CID 174803218
ethene;nonyl acetate
CID 170451195
acetic acid;octyl acetate
CID 87556300

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptan-4-one;pentyl acetate?
The IUPAC name of 2,6-dimethylheptan-4-one;pentyl acetate (CID 88815100) is 2,6-dimethylheptan-4-one;pentyl acetate.
What is the SMILES notation for 2,6-dimethylheptan-4-one;pentyl acetate?
The canonical SMILES for 2,6-dimethylheptan-4-one;pentyl acetate is CC(C)CC(=O)CC(C)C.CCCCCOC(C)=O.
What is the InChIKey of 2,6-dimethylheptan-4-one;pentyl acetate?
The InChIKey is GTVGZVAJQDOPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C7H14O2/c1-7(2)5-9(10)6-8(3)4;1-3-4-5-6-9-7(2)8/h7-8H,5-6H2,1-4H3;3-6H2,1-2H3.
What are the key properties of 2,6-dimethylheptan-4-one;pentyl acetate?
2,6-dimethylheptan-4-one;pentyl acetate has a molecular weight of 272.43 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptan-4-one;pentyl acetate is sourced from PubChem (CID 88815100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).