[(E)-5-acetyloxypent-3-enyl] 7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane-12-carboxylate

C20H30O8 — CID 132504551

IUPAC[(E)-5-acetyloxypent-3-enyl] 7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane-12-carboxylate
SMILESCC(=O)OC/C=C/CCOC(=O)C1CCC2(CC1)OOC1(CCCCC1)OO2
InChIInChI=1S/C20H30O8/c1-16(21)23-14-6-3-7-15-24-18(22)17-8-12-20(13-9-17)27-25-19(26-28-20)10-4-2-5-11-19/h3,6,17H,2,4-5,7-15H2,1H3/b6-3+
InChIKeyUTYQVVNCMQMHFI-ZZXKWVIFSA-N
MW398.45 g/mol
LogP3.50
Rot. Bonds6

About [(E)-5-acetyloxypent-3-enyl] 7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane-12-carboxylate

[(E)-5-acetyloxypent-3-enyl] 7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane-12-carboxylate (PubChem CID 132504551) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is [(E)-5-acetyloxypent-3-enyl] 7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane-12-carboxylate.

Molecular Properties

Compound Name[(E)-5-acetyloxypent-3-enyl] 7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane-12-carboxylate
PubChem CID132504551
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name[(E)-5-acetyloxypent-3-enyl] 7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane-12-carboxylate
SMILESCC(=O)OC/C=C/CCOC(=O)C1CCC2(CC1)OOC1(CCCCC1)OO2
InChIInChI=1S/C20H30O8/c1-16(21)23-14-6-3-7-15-24-18(22)17-8-12-20(13-9-17)27-25-19(26-28-20)10-4-2-5-11-19/h3,6,17H,2,4-5,7-15H2,1H3/b6-3+
InChIKeyUTYQVVNCMQMHFI-ZZXKWVIFSA-N
XLogP3.50
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl acetate
CID 171402327
3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate
CID 56850769
ethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate
CID 101378578
5-oxopent-3-enyl cyclopropanecarboxylate
CID 57188762
[(2E,4E)-5-cyclohexylpenta-2,4-dienyl] acetate
CID 15327120
ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 159011584
[(E)-4-(bicyclo[3.1.0]hexane-3-carbonyloxy)but-2-enyl] bicyclo[3.1.0]hexane-3-carboxylate
CID 167762718
6-acetyloxyhex-4-enoic acid
CID 54335921
prop-2-enyl cyclododecanecarboxylate
CID 139624721
[(E,6S)-6,7-bis(oxan-2-yloxy)hept-2-enyl] acetate
CID 11394180
3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate
CID 54106608
7-oxooct-2-enyl acetate
CID 71362074

Frequently Asked Questions

What is the IUPAC name of [(E)-5-acetyloxypent-3-enyl] 7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane-12-carboxylate?
The IUPAC name of [(E)-5-acetyloxypent-3-enyl] 7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane-12-carboxylate (CID 132504551) is [(E)-5-acetyloxypent-3-enyl] 7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane-12-carboxylate.
What is the SMILES notation for [(E)-5-acetyloxypent-3-enyl] 7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane-12-carboxylate?
The canonical SMILES for [(E)-5-acetyloxypent-3-enyl] 7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane-12-carboxylate is CC(=O)OC/C=C/CCOC(=O)C1CCC2(CC1)OOC1(CCCCC1)OO2.
What is the InChIKey of [(E)-5-acetyloxypent-3-enyl] 7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane-12-carboxylate?
The InChIKey is UTYQVVNCMQMHFI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H30O8/c1-16(21)23-14-6-3-7-15-24-18(22)17-8-12-20(13-9-17)27-25-19(26-28-20)10-4-2-5-11-19/h3,6,17H,2,4-5,7-15H2,1H3/b6-3+.
What are the key properties of [(E)-5-acetyloxypent-3-enyl] 7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane-12-carboxylate?
[(E)-5-acetyloxypent-3-enyl] 7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane-12-carboxylate has a molecular weight of 398.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-acetyloxypent-3-enyl] 7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane-12-carboxylate is sourced from PubChem (CID 132504551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).