methyl (6S)-6-acetyloxy-8-ethoxyoctanoate

C13H24O5 — CID 141157943

IUPACmethyl (6S)-6-acetyloxy-8-ethoxyoctanoate
SMILESCCOCC[C@H](CCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C13H24O5/c1-4-17-10-9-12(18-11(2)14)7-5-6-8-13(15)16-3/h12H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyZVHKBAZPEPCTMF-LBPRGKRZSA-N
MW260.33 g/mol
LogP2.08
Rot. Bonds10

About methyl (6S)-6-acetyloxy-8-ethoxyoctanoate

methyl (6S)-6-acetyloxy-8-ethoxyoctanoate (PubChem CID 141157943) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl (6S)-6-acetyloxy-8-ethoxyoctanoate.

Molecular Properties

Compound Namemethyl (6S)-6-acetyloxy-8-ethoxyoctanoate
PubChem CID141157943
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Namemethyl (6S)-6-acetyloxy-8-ethoxyoctanoate
SMILESCCOCC[C@H](CCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C13H24O5/c1-4-17-10-9-12(18-11(2)14)7-5-6-8-13(15)16-3/h12H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyZVHKBAZPEPCTMF-LBPRGKRZSA-N
XLogP2.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-acetyloxy-8-ethoxyoctanoate?
The IUPAC name of methyl (6S)-6-acetyloxy-8-ethoxyoctanoate (CID 141157943) is methyl (6S)-6-acetyloxy-8-ethoxyoctanoate.
What is the SMILES notation for methyl (6S)-6-acetyloxy-8-ethoxyoctanoate?
The canonical SMILES for methyl (6S)-6-acetyloxy-8-ethoxyoctanoate is CCOCC[C@H](CCCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl (6S)-6-acetyloxy-8-ethoxyoctanoate?
The InChIKey is ZVHKBAZPEPCTMF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H24O5/c1-4-17-10-9-12(18-11(2)14)7-5-6-8-13(15)16-3/h12H,4-10H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (6S)-6-acetyloxy-8-ethoxyoctanoate?
methyl (6S)-6-acetyloxy-8-ethoxyoctanoate has a molecular weight of 260.33 g/mol, XLogP of 2.08, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-acetyloxy-8-ethoxyoctanoate is sourced from PubChem (CID 141157943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).