methyl 3,3,7-trimethyl-5-oxooctanoate

C12H22O3 — CID 96611955

IUPACmethyl 3,3,7-trimethyl-5-oxooctanoate
SMILESCOC(=O)CC(C)(C)CC(=O)CC(C)C
InChIInChI=1S/C12H22O3/c1-9(2)6-10(13)7-12(3,4)8-11(14)15-5/h9H,6-8H2,1-5H3
InChIKeyQTVJRCXTZBCYOK-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.58
Rot. Bonds6

About methyl 3,3,7-trimethyl-5-oxooctanoate

methyl 3,3,7-trimethyl-5-oxooctanoate (PubChem CID 96611955) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is methyl 3,3,7-trimethyl-5-oxooctanoate.

Molecular Properties

Compound Namemethyl 3,3,7-trimethyl-5-oxooctanoate
PubChem CID96611955
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namemethyl 3,3,7-trimethyl-5-oxooctanoate
SMILESCOC(=O)CC(C)(C)CC(=O)CC(C)C
InChIInChI=1S/C12H22O3/c1-9(2)6-10(13)7-12(3,4)8-11(14)15-5/h9H,6-8H2,1-5H3
InChIKeyQTVJRCXTZBCYOK-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3,3-dimethylpentanoate
CID 3757207
2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one
CID 167674911
methyl 6-cyclopentyl-3,3-dimethyl-5-oxohexanoate
CID 58176007
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
dimethyl 5-ethyl-3,3-dimethylheptanedioate
CID 123685679
chloromethane;2,6-dimethylheptan-4-one
CID 174654113
methyl 5-methoxy-3,3-dimethylpentanoate
CID 153309889
methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate
CID 20558319
methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate
CID 89027208
1-methoxy-4-methylpentan-2-one
CID 13108539
6-hydroxy-2,6-dimethyloct-7-en-4-one
CID 522417
2-methoxy-7-methyloctane-3,5-dione
CID 24987129

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,7-trimethyl-5-oxooctanoate?
The IUPAC name of methyl 3,3,7-trimethyl-5-oxooctanoate (CID 96611955) is methyl 3,3,7-trimethyl-5-oxooctanoate.
What is the SMILES notation for methyl 3,3,7-trimethyl-5-oxooctanoate?
The canonical SMILES for methyl 3,3,7-trimethyl-5-oxooctanoate is COC(=O)CC(C)(C)CC(=O)CC(C)C.
What is the InChIKey of methyl 3,3,7-trimethyl-5-oxooctanoate?
The InChIKey is QTVJRCXTZBCYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(2)6-10(13)7-12(3,4)8-11(14)15-5/h9H,6-8H2,1-5H3.
What are the key properties of methyl 3,3,7-trimethyl-5-oxooctanoate?
methyl 3,3,7-trimethyl-5-oxooctanoate has a molecular weight of 214.30 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,7-trimethyl-5-oxooctanoate is sourced from PubChem (CID 96611955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).