ethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate

C22H42O5 — CID 159254679

IUPACethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate
SMILESCCCC(C)(C)CC(=O)CC(=O)OCC.CCCC(C)(C)CC(=O)OCC
InChIInChI=1S/C12H22O3.C10H20O2/c1-5-7-12(3,4)9-10(13)8-11(14)15-6-2;1-5-7-10(3,4)8-9(11)12-6-2/h5-9H2,1-4H3;5-8H2,1-4H3
InChIKeyKVSWLADZWDORKV-UHFFFAOYSA-N
MW386.57 g/mol
LogP5.49
Rot. Bonds12

About ethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate

ethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate (PubChem CID 159254679) has the molecular formula C22H42O5 and a molecular weight of 386.57 g/mol. Its IUPAC name is ethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate
PubChem CID159254679
Molecular FormulaC22H42O5
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Nameethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate
SMILESCCCC(C)(C)CC(=O)CC(=O)OCC.CCCC(C)(C)CC(=O)OCC
InChIInChI=1S/C12H22O3.C10H20O2/c1-5-7-12(3,4)9-10(13)8-11(14)15-6-2;1-5-7-10(3,4)8-9(11)12-6-2/h5-9H2,1-4H3;5-8H2,1-4H3
InChIKeyKVSWLADZWDORKV-UHFFFAOYSA-N
XLogP5.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-tert-butyl-3-methylhexanoate
CID 134987959
ethyl 2-(2,2-dimethylpentylamino)acetate
CID 115257590
butane;diethyl propanedioate
CID 87110467
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
ethyl 3-oxoheptanoate
CID 559036
ethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate
CID 158053687
ethyl 3-methyl-3-(propylamino)butanoate
CID 65236098
ethyl 3,3,5,5-tetramethyl-6-sulfamoylhexanoate
CID 167520571
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 3-methyl-3-(methylamino)octanoate
CID 80558531
propyl 3,3-dimethyl-5-propoxypentanoate
CID 153309922

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate?
The IUPAC name of ethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate (CID 159254679) is ethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate.
What is the SMILES notation for ethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate?
The canonical SMILES for ethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate is CCCC(C)(C)CC(=O)CC(=O)OCC.CCCC(C)(C)CC(=O)OCC.
What is the InChIKey of ethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate?
The InChIKey is KVSWLADZWDORKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3.C10H20O2/c1-5-7-12(3,4)9-10(13)8-11(14)15-6-2;1-5-7-10(3,4)8-9(11)12-6-2/h5-9H2,1-4H3;5-8H2,1-4H3.
What are the key properties of ethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate?
ethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate has a molecular weight of 386.57 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate is sourced from PubChem (CID 159254679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).