methyl (3S)-3-cyano-5-methylhexanoate

C9H15NO2 — CID 46899498

IUPACmethyl (3S)-3-cyano-5-methylhexanoate
SMILESCOC(=O)C[C@@H](C#N)CC(C)C
InChIInChI=1S/C9H15NO2/c1-7(2)4-8(6-10)5-9(11)12-3/h7-8H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyBQCGQKLXPMPVDP-QMMMGPOBSA-N
MW169.22 g/mol
LogP1.74
Rot. Bonds4

About methyl (3S)-3-cyano-5-methylhexanoate

methyl (3S)-3-cyano-5-methylhexanoate (PubChem CID 46899498) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl (3S)-3-cyano-5-methylhexanoate.

Molecular Properties

Compound Namemethyl (3S)-3-cyano-5-methylhexanoate
PubChem CID46899498
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl (3S)-3-cyano-5-methylhexanoate
SMILESCOC(=O)C[C@@H](C#N)CC(C)C
InChIInChI=1S/C9H15NO2/c1-7(2)4-8(6-10)5-9(11)12-3/h7-8H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyBQCGQKLXPMPVDP-QMMMGPOBSA-N
XLogP1.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-cyano-5-methylhexanoate?
The IUPAC name of methyl (3S)-3-cyano-5-methylhexanoate (CID 46899498) is methyl (3S)-3-cyano-5-methylhexanoate.
What is the SMILES notation for methyl (3S)-3-cyano-5-methylhexanoate?
The canonical SMILES for methyl (3S)-3-cyano-5-methylhexanoate is COC(=O)C[C@@H](C#N)CC(C)C.
What is the InChIKey of methyl (3S)-3-cyano-5-methylhexanoate?
The InChIKey is BQCGQKLXPMPVDP-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(2)4-8(6-10)5-9(11)12-3/h7-8H,4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl (3S)-3-cyano-5-methylhexanoate?
methyl (3S)-3-cyano-5-methylhexanoate has a molecular weight of 169.22 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-cyano-5-methylhexanoate is sourced from PubChem (CID 46899498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).