butyl 5,8-diacetyloxyoct-6-enoate

C16H26O6 — CID 57193254

IUPACbutyl 5,8-diacetyloxyoct-6-enoate
SMILESCCCCOC(=O)CCCC(C=CCOC(C)=O)OC(C)=O
InChIInChI=1S/C16H26O6/c1-4-5-11-21-16(19)10-6-8-15(22-14(3)18)9-7-12-20-13(2)17/h7,9,15H,4-6,8,10-12H2,1-3H3
InChIKeyYDGDUCCJSKEIFB-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.55
Rot. Bonds11

About butyl 5,8-diacetyloxyoct-6-enoate

butyl 5,8-diacetyloxyoct-6-enoate (PubChem CID 57193254) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is butyl 5,8-diacetyloxyoct-6-enoate.

Molecular Properties

Compound Namebutyl 5,8-diacetyloxyoct-6-enoate
PubChem CID57193254
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Namebutyl 5,8-diacetyloxyoct-6-enoate
SMILESCCCCOC(=O)CCCC(C=CCOC(C)=O)OC(C)=O
InChIInChI=1S/C16H26O6/c1-4-5-11-21-16(19)10-6-8-15(22-14(3)18)9-7-12-20-13(2)17/h7,9,15H,4-6,8,10-12H2,1-3H3
InChIKeyYDGDUCCJSKEIFB-UHFFFAOYSA-N
XLogP2.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
CID 166581991
3-(10-acetyloxyhexadecanoyloxy)propyl 14-acetyloxyicosanoate
CID 166582210
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
butyl (E)-12-acetyloxyheptadec-9-enoate
CID 11625141
[(E)-dec-2-en-4-yl] acetate
CID 13351016
butyl hexanoate;ethyl acetate
CID 160874959
[(E)-2-oxoundec-3-en-5-yl] acetate
CID 15656036
bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate
CID 171792484
butyl 10-methylundecanoate
CID 123469590
undec-1-en-3-yl acetate
CID 3023472
butyl 15-methylhexadecanoate
CID 91692813
dibutyl heptadecanedioate
CID 87117348

Frequently Asked Questions

What is the IUPAC name of butyl 5,8-diacetyloxyoct-6-enoate?
The IUPAC name of butyl 5,8-diacetyloxyoct-6-enoate (CID 57193254) is butyl 5,8-diacetyloxyoct-6-enoate.
What is the SMILES notation for butyl 5,8-diacetyloxyoct-6-enoate?
The canonical SMILES for butyl 5,8-diacetyloxyoct-6-enoate is CCCCOC(=O)CCCC(C=CCOC(C)=O)OC(C)=O.
What is the InChIKey of butyl 5,8-diacetyloxyoct-6-enoate?
The InChIKey is YDGDUCCJSKEIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-4-5-11-21-16(19)10-6-8-15(22-14(3)18)9-7-12-20-13(2)17/h7,9,15H,4-6,8,10-12H2,1-3H3.
What are the key properties of butyl 5,8-diacetyloxyoct-6-enoate?
butyl 5,8-diacetyloxyoct-6-enoate has a molecular weight of 314.38 g/mol, XLogP of 2.55, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5,8-diacetyloxyoct-6-enoate is sourced from PubChem (CID 57193254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).