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

C9H18O3 — CID 642262

IUPACmethyl (3S)-3-methoxy-5-methylhexanoate
SMILESCOC(=O)C[C@H](CC(C)C)OC
InChIInChI=1S/C9H18O3/c1-7(2)5-8(11-3)6-9(10)12-4/h7-8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyCOVCOGYUBIVATJ-QMMMGPOBSA-N
MW174.24 g/mol
LogP1.61
Rot. Bonds5

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

methyl (3S)-3-methoxy-5-methylhexanoate (PubChem CID 642262) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is methyl (3S)-3-methoxy-5-methylhexanoate.

Molecular Properties

Compound Namemethyl (3S)-3-methoxy-5-methylhexanoate
PubChem CID642262
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namemethyl (3S)-3-methoxy-5-methylhexanoate
SMILESCOC(=O)C[C@H](CC(C)C)OC
InChIInChI=1S/C9H18O3/c1-7(2)5-8(11-3)6-9(10)12-4/h7-8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyCOVCOGYUBIVATJ-QMMMGPOBSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-methoxy-5-methylhexanoate?
The IUPAC name of methyl (3S)-3-methoxy-5-methylhexanoate (CID 642262) is methyl (3S)-3-methoxy-5-methylhexanoate.
What is the SMILES notation for methyl (3S)-3-methoxy-5-methylhexanoate?
The canonical SMILES for methyl (3S)-3-methoxy-5-methylhexanoate is COC(=O)C[C@H](CC(C)C)OC.
What is the InChIKey of methyl (3S)-3-methoxy-5-methylhexanoate?
The InChIKey is COVCOGYUBIVATJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18O3/c1-7(2)5-8(11-3)6-9(10)12-4/h7-8H,5-6H2,1-4H3/t8-/m0/s1.
What are the key properties of methyl (3S)-3-methoxy-5-methylhexanoate?
methyl (3S)-3-methoxy-5-methylhexanoate has a molecular weight of 174.24 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-methoxy-5-methylhexanoate is sourced from PubChem (CID 642262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).