methyl (3S)-3,5-dimethyl-4-oxohexanoate

C9H16O3 — CID 59615793

IUPACmethyl (3S)-3,5-dimethyl-4-oxohexanoate
SMILESCOC(=O)C[C@H](C)C(=O)C(C)C
InChIInChI=1S/C9H16O3/c1-6(2)9(11)7(3)5-8(10)12-4/h6-7H,5H2,1-4H3/t7-/m0/s1
InChIKeyJZPHTYWBIHNWPQ-ZETCQYMHSA-N
MW172.22 g/mol
LogP1.41
Rot. Bonds4

About methyl (3S)-3,5-dimethyl-4-oxohexanoate

methyl (3S)-3,5-dimethyl-4-oxohexanoate (PubChem CID 59615793) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl (3S)-3,5-dimethyl-4-oxohexanoate.

Molecular Properties

Compound Namemethyl (3S)-3,5-dimethyl-4-oxohexanoate
PubChem CID59615793
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl (3S)-3,5-dimethyl-4-oxohexanoate
SMILESCOC(=O)C[C@H](C)C(=O)C(C)C
InChIInChI=1S/C9H16O3/c1-6(2)9(11)7(3)5-8(10)12-4/h6-7H,5H2,1-4H3/t7-/m0/s1
InChIKeyJZPHTYWBIHNWPQ-ZETCQYMHSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-ethylhexanoate
CID 102491
Methyl 5-methylhexanoate
CID 519894
Methyl 4-methylhexanoate
CID 519893
Ethyl 5-methyl-4-oxohexanoate
CID 12892835
Methyl 3,5,5-trimethylhexanoate
CID 13301941
Methyl 4-methyl-3-oxocyclohexanecarboxylate
CID 264218
Dimethyl 2-methylhexanedioate
CID 140596
Hexanoic acid, 2-methyl-, methyl ester
CID 519892
Methyl 5-methyl-4-oxohexanoate
CID 10866599
Methyl 2,2-dimethyl-3-oxocyclobutane-1-carboxylate
CID 12714144
1,6-Dimethyl 2,5-dimethylhexanedioate
CID 5159000
Ethyl 5,5-dimethyl-4-oxohexanoate
CID 14090320

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3,5-dimethyl-4-oxohexanoate?
The IUPAC name of methyl (3S)-3,5-dimethyl-4-oxohexanoate (CID 59615793) is methyl (3S)-3,5-dimethyl-4-oxohexanoate.
What is the SMILES notation for methyl (3S)-3,5-dimethyl-4-oxohexanoate?
The canonical SMILES for methyl (3S)-3,5-dimethyl-4-oxohexanoate is COC(=O)C[C@H](C)C(=O)C(C)C.
What is the InChIKey of methyl (3S)-3,5-dimethyl-4-oxohexanoate?
The InChIKey is JZPHTYWBIHNWPQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)9(11)7(3)5-8(10)12-4/h6-7H,5H2,1-4H3/t7-/m0/s1.
What are the key properties of methyl (3S)-3,5-dimethyl-4-oxohexanoate?
methyl (3S)-3,5-dimethyl-4-oxohexanoate has a molecular weight of 172.22 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3,5-dimethyl-4-oxohexanoate is sourced from PubChem (CID 59615793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).