ethyl (6S)-6-acetyloxy-8-propoxyoctanoate

C15H28O5 — CID 141169874

IUPACethyl (6S)-6-acetyloxy-8-propoxyoctanoate
SMILESCCCOCC[C@H](CCCCC(=O)OCC)OC(C)=O
InChIInChI=1S/C15H28O5/c1-4-11-18-12-10-14(20-13(3)16)8-6-7-9-15(17)19-5-2/h14H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyBPQJFHPLWRICCW-AWEZNQCLSA-N
MW288.38 g/mol
LogP2.86
Rot. Bonds12

About ethyl (6S)-6-acetyloxy-8-propoxyoctanoate

ethyl (6S)-6-acetyloxy-8-propoxyoctanoate (PubChem CID 141169874) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is ethyl (6S)-6-acetyloxy-8-propoxyoctanoate.

Molecular Properties

Compound Nameethyl (6S)-6-acetyloxy-8-propoxyoctanoate
PubChem CID141169874
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Nameethyl (6S)-6-acetyloxy-8-propoxyoctanoate
SMILESCCCOCC[C@H](CCCCC(=O)OCC)OC(C)=O
InChIInChI=1S/C15H28O5/c1-4-11-18-12-10-14(20-13(3)16)8-6-7-9-15(17)19-5-2/h14H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyBPQJFHPLWRICCW-AWEZNQCLSA-N
XLogP2.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.86
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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Related Compounds

ethyl (5R)-5-acetyloxyundecanoate
CID 11173329
methyl (6S)-6-acetyloxy-8-ethoxyoctanoate
CID 141157943
3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
CID 166581991
3-(10-acetyloxyhexadecanoyloxy)propyl 14-acetyloxyicosanoate
CID 166582210
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
ethyl 12-acetyloxy-8-carbamoyl-16-methylheptadecanoate
CID 21401702
ethyl 7-[4-acetyloxynonyl(cyano)amino]heptanoate
CID 71444712
7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate
CID 21317623
[2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate
CID 175436595
2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate
CID 166582209
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-acetyloxy-8-propoxyoctanoate?
The IUPAC name of ethyl (6S)-6-acetyloxy-8-propoxyoctanoate (CID 141169874) is ethyl (6S)-6-acetyloxy-8-propoxyoctanoate.
What is the SMILES notation for ethyl (6S)-6-acetyloxy-8-propoxyoctanoate?
The canonical SMILES for ethyl (6S)-6-acetyloxy-8-propoxyoctanoate is CCCOCC[C@H](CCCCC(=O)OCC)OC(C)=O.
What is the InChIKey of ethyl (6S)-6-acetyloxy-8-propoxyoctanoate?
The InChIKey is BPQJFHPLWRICCW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H28O5/c1-4-11-18-12-10-14(20-13(3)16)8-6-7-9-15(17)19-5-2/h14H,4-12H2,1-3H3/t14-/m0/s1.
What are the key properties of ethyl (6S)-6-acetyloxy-8-propoxyoctanoate?
ethyl (6S)-6-acetyloxy-8-propoxyoctanoate has a molecular weight of 288.38 g/mol, XLogP of 2.86, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-acetyloxy-8-propoxyoctanoate is sourced from PubChem (CID 141169874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).