8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate

C32H54N2O8 — CID 102107249

IUPAC8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate
SMILESC=CC(=O)OCCCCCCCCOC(=O)CCN1CCN(CCC(=O)OCCCCCCCCOC(=O)C=C)CC1
InChIInChI=1S/C32H54N2O8/c1-3-29(35)39-25-13-9-5-7-11-15-27-41-31(37)17-19-33-21-23-34(24-22-33)20-18-32(38)42-28-16-12-8-6-10-14-26-40-30(36)4-2/h3-4H,1-2,5-28H2
InChIKeyOOISXSMRJOMFMO-UHFFFAOYSA-N
MW594.79 g/mol
LogP4.61
Rot. Bonds26

About 8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate

8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate (PubChem CID 102107249) has the molecular formula C32H54N2O8 and a molecular weight of 594.79 g/mol. Its IUPAC name is 8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Name8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate
PubChem CID102107249
Molecular FormulaC32H54N2O8
Molecular Weight594.79 g/mol
Exact Mass594.39
IUPAC Name8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate
SMILESC=CC(=O)OCCCCCCCCOC(=O)CCN1CCN(CCC(=O)OCCCCCCCCOC(=O)C=C)CC1
InChIInChI=1S/C32H54N2O8/c1-3-29(35)39-25-13-9-5-7-11-15-27-41-31(37)17-19-33-21-23-34(24-22-33)20-18-32(38)42-28-16-12-8-6-10-14-26-40-30(36)4-2/h3-4H,1-2,5-28H2
InChIKeyOOISXSMRJOMFMO-UHFFFAOYSA-N
XLogP4.61
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.79
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate with MolForge

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Related Compounds

8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
3-hydroxypropyl 3-(aziridin-1-yl)propanoate
CID 20582016
4-prop-2-enoyloxybutyl 6-hydroxyhexanoate
CID 141175225
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
butyl 3-(aziridin-1-yl)propanoate;methane
CID 160985577
4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
CID 159615656
2-(4-prop-2-enoylpiperazin-1-yl)ethyl prop-2-enoate
CID 18934215
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
3-aminopropyl 3-prop-2-enoyloxypropanoate
CID 142038573
[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441

Frequently Asked Questions

What is the IUPAC name of 8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate?
The IUPAC name of 8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate (CID 102107249) is 8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate.
What is the SMILES notation for 8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate?
The canonical SMILES for 8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate is C=CC(=O)OCCCCCCCCOC(=O)CCN1CCN(CCC(=O)OCCCCCCCCOC(=O)C=C)CC1.
What is the InChIKey of 8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate?
The InChIKey is OOISXSMRJOMFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N2O8/c1-3-29(35)39-25-13-9-5-7-11-15-27-41-31(37)17-19-33-21-23-34(24-22-33)20-18-32(38)42-28-16-12-8-6-10-14-26-40-30(36)4-2/h3-4H,1-2,5-28H2.
What are the key properties of 8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate?
8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate has a molecular weight of 594.79 g/mol, XLogP of 4.61, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 102107249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).