2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate

C25H40N2O10 — CID 58050817

IUPAC2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate
SMILESC=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CC(=O)NCCNC(=O)CC
InChIInChI=1S/C25H40N2O10/c1-3-20(28)26-13-14-27-21(29)19-25(33)35-16-10-6-7-11-23(31)34-15-9-5-8-12-24(32)37-18-17-36-22(30)4-2/h4H,2-3,5-19H2,1H3,(H,26,28)(H,27,29)
InChIKeyYVHMHAPFYQZAIR-UHFFFAOYSA-N
MW528.60 g/mol
LogP1.50
Rot. Bonds22

About 2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate

2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate (PubChem CID 58050817) has the molecular formula C25H40N2O10 and a molecular weight of 528.60 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate
PubChem CID58050817
Molecular FormulaC25H40N2O10
Molecular Weight528.60 g/mol
Exact Mass528.27
IUPAC Name2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate
SMILESC=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CC(=O)NCCNC(=O)CC
InChIInChI=1S/C25H40N2O10/c1-3-20(28)26-13-14-27-21(29)19-25(33)35-16-10-6-7-11-23(31)34-15-9-5-8-12-24(32)37-18-17-36-22(30)4-2/h4H,2-3,5-19H2,1H3,(H,26,28)(H,27,29)
InChIKeyYVHMHAPFYQZAIR-UHFFFAOYSA-N
XLogP1.50
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 51.50
H-Bond Donors ≤ 52
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enoyloxyethyl 6-[3-oxo-3-[2-(2-oxobutanoylamino)ethylamino]propanoyl]oxyhexanoate
CID 88932102
2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate
CID 59645598
2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate
CID 91006403
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
2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate
CID 59260405
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
4-prop-2-enoyloxybutyl 6-hydroxyhexanoate
CID 141175225
[6-oxo-6-(propylamino)hexyl] octanoate
CID 157347257
[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441
2-[6-(2-prop-2-enoyloxyethoxy)hexoxy]ethyl propanoate
CID 153320146
dodecyl 3-(octanoylamino)propanoate
CID 91714455

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate (CID 58050817) is 2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate is C=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CC(=O)NCCNC(=O)CC.
What is the InChIKey of 2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate?
The InChIKey is YVHMHAPFYQZAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O10/c1-3-20(28)26-13-14-27-21(29)19-25(33)35-16-10-6-7-11-23(31)34-15-9-5-8-12-24(32)37-18-17-36-22(30)4-2/h4H,2-3,5-19H2,1H3,(H,26,28)(H,27,29).
What are the key properties of 2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate?
2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate has a molecular weight of 528.60 g/mol, XLogP of 1.50, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate is sourced from PubChem (CID 58050817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).