methyl (3S)-3-ethyl-5-methyl-4-oxohexanoate

C10H18O3 — CID 59615803

IUPACmethyl (3S)-3-ethyl-5-methyl-4-oxohexanoate
SMILESCC[C@@H](CC(=O)OC)C(=O)C(C)C
InChIInChI=1S/C10H18O3/c1-5-8(6-9(11)13-4)10(12)7(2)3/h7-8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyHWMVSIPBTKWQMY-QMMMGPOBSA-N
MW186.25 g/mol
LogP1.80
Rot. Bonds5

About methyl (3S)-3-ethyl-5-methyl-4-oxohexanoate

methyl (3S)-3-ethyl-5-methyl-4-oxohexanoate (PubChem CID 59615803) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl (3S)-3-ethyl-5-methyl-4-oxohexanoate.

Molecular Properties

Compound Namemethyl (3S)-3-ethyl-5-methyl-4-oxohexanoate
PubChem CID59615803
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl (3S)-3-ethyl-5-methyl-4-oxohexanoate
SMILESCC[C@@H](CC(=O)OC)C(=O)C(C)C
InChIInChI=1S/C10H18O3/c1-5-8(6-9(11)13-4)10(12)7(2)3/h7-8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyHWMVSIPBTKWQMY-QMMMGPOBSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.80
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-ethyl-5-methyl-4-oxohexanoate?
The IUPAC name of methyl (3S)-3-ethyl-5-methyl-4-oxohexanoate (CID 59615803) is methyl (3S)-3-ethyl-5-methyl-4-oxohexanoate.
What is the SMILES notation for methyl (3S)-3-ethyl-5-methyl-4-oxohexanoate?
The canonical SMILES for methyl (3S)-3-ethyl-5-methyl-4-oxohexanoate is CC[C@@H](CC(=O)OC)C(=O)C(C)C.
What is the InChIKey of methyl (3S)-3-ethyl-5-methyl-4-oxohexanoate?
The InChIKey is HWMVSIPBTKWQMY-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-8(6-9(11)13-4)10(12)7(2)3/h7-8H,5-6H2,1-4H3/t8-/m0/s1.
What are the key properties of methyl (3S)-3-ethyl-5-methyl-4-oxohexanoate?
methyl (3S)-3-ethyl-5-methyl-4-oxohexanoate has a molecular weight of 186.25 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-ethyl-5-methyl-4-oxohexanoate is sourced from PubChem (CID 59615803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).