(4-hexyl-4-methyl-2-oxodecyl) acetate

C19H36O3 — CID 138569199

IUPAC(4-hexyl-4-methyl-2-oxodecyl) acetate
SMILESCCCCCCC(C)(CCCCCC)CC(=O)COC(C)=O
InChIInChI=1S/C19H36O3/c1-5-7-9-11-13-19(4,14-12-10-8-6-2)15-18(21)16-22-17(3)20/h5-16H2,1-4H3
InChIKeyKVHWQTHXNJLEHN-UHFFFAOYSA-N
MW312.49 g/mol
LogP5.46
Rot. Bonds14

About (4-hexyl-4-methyl-2-oxodecyl) acetate

(4-hexyl-4-methyl-2-oxodecyl) acetate (PubChem CID 138569199) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is (4-hexyl-4-methyl-2-oxodecyl) acetate.

Molecular Properties

Compound Name(4-hexyl-4-methyl-2-oxodecyl) acetate
PubChem CID138569199
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name(4-hexyl-4-methyl-2-oxodecyl) acetate
SMILESCCCCCCC(C)(CCCCCC)CC(=O)COC(C)=O
InChIInChI=1S/C19H36O3/c1-5-7-9-11-13-19(4,14-12-10-8-6-2)15-18(21)16-22-17(3)20/h5-16H2,1-4H3
InChIKeyKVHWQTHXNJLEHN-UHFFFAOYSA-N
XLogP5.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.46
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

(4-methyl-2-oxo-4-pentyldecyl) acetate
CID 155110045
(2-methyl-2-octyldodecyl) acetate
CID 138503914
methyl 3-dodecyl-3-methylpentadecanoate
CID 175183210
(2-ethyl-2-methylhexyl) acetate
CID 90020501
tetradecanoyl 3-hexyl-3-methyltridecanoate
CID 174925104
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
calcium;hydride;octadecyl acetate
CID 174802798
13-methyl-13-octylhentriacontane
CID 173152457
11-methyl-11-nonylhenicosane
CID 19690388
4-methyl-4-pentyldecanamide
CID 155082374

Frequently Asked Questions

What is the IUPAC name of (4-hexyl-4-methyl-2-oxodecyl) acetate?
The IUPAC name of (4-hexyl-4-methyl-2-oxodecyl) acetate (CID 138569199) is (4-hexyl-4-methyl-2-oxodecyl) acetate.
What is the SMILES notation for (4-hexyl-4-methyl-2-oxodecyl) acetate?
The canonical SMILES for (4-hexyl-4-methyl-2-oxodecyl) acetate is CCCCCCC(C)(CCCCCC)CC(=O)COC(C)=O.
What is the InChIKey of (4-hexyl-4-methyl-2-oxodecyl) acetate?
The InChIKey is KVHWQTHXNJLEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-5-7-9-11-13-19(4,14-12-10-8-6-2)15-18(21)16-22-17(3)20/h5-16H2,1-4H3.
What are the key properties of (4-hexyl-4-methyl-2-oxodecyl) acetate?
(4-hexyl-4-methyl-2-oxodecyl) acetate has a molecular weight of 312.49 g/mol, XLogP of 5.46, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexyl-4-methyl-2-oxodecyl) acetate is sourced from PubChem (CID 138569199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).