2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate

C32H50N2O14 — CID 91006403

IUPAC2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate
SMILESC=CC(=O)OCCOC(=O)CCCCCOC(=O)CC(=O)NCCNC(=O)CC(=O)OCCCCCC.C=CC(=O)OCCOC(C)=O
InChIInChI=1S/C25H40N2O10.C7H10O4/c1-3-5-6-9-14-34-24(32)18-20(28)26-12-13-27-21(29)19-25(33)35-15-10-7-8-11-23(31)37-17-16-36-22(30)4-2;1-3-7(9)11-5-4-10-6(2)8/h4H,2-3,5-19H2,1H3,(H,26,28)(H,27,29);3H,1,4-5H2,2H3
InChIKeyPTTPXJQJHWGJDA-UHFFFAOYSA-N
MW686.75 g/mol
LogP1.78
Rot. Bonds26

About 2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate

2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate (PubChem CID 91006403) has the molecular formula C32H50N2O14 and a molecular weight of 686.75 g/mol. Its IUPAC name is 2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate.

Molecular Properties

Compound Name2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate
PubChem CID91006403
Molecular FormulaC32H50N2O14
Molecular Weight686.75 g/mol
Exact Mass686.33
IUPAC Name2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate
SMILESC=CC(=O)OCCOC(=O)CCCCCOC(=O)CC(=O)NCCNC(=O)CC(=O)OCCCCCC.C=CC(=O)OCCOC(C)=O
InChIInChI=1S/C25H40N2O10.C7H10O4/c1-3-5-6-9-14-34-24(32)18-20(28)26-12-13-27-21(29)19-25(33)35-15-10-7-8-11-23(31)37-17-16-36-22(30)4-2;1-3-7(9)11-5-4-10-6(2)8/h4H,2-3,5-19H2,1H3,(H,26,28)(H,27,29);3H,1,4-5H2,2H3
InChIKeyPTTPXJQJHWGJDA-UHFFFAOYSA-N
XLogP1.78
TPSA216.00 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.75
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-(propylamino)propanoyl]oxyhexanoate
CID 59645598
2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate
CID 58050817
2-prop-2-enoyloxyethyl 6-[3-oxo-3-[2-(2-oxobutanoylamino)ethylamino]propanoyl]oxyhexanoate
CID 88932102
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
[6-oxo-6-(propylamino)hexyl] octanoate
CID 157347257
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
dodecyl 3-(octanoylamino)propanoate
CID 91714455
decyl prop-2-enoate
CID 162172023
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
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
2-acetyloxyethyl hexanoate
CID 21336001
pentatriacontyl prop-2-enoate
CID 141309454

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate?
The IUPAC name of 2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate (CID 91006403) is 2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate.
What is the SMILES notation for 2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate?
The canonical SMILES for 2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate is C=CC(=O)OCCOC(=O)CCCCCOC(=O)CC(=O)NCCNC(=O)CC(=O)OCCCCCC.C=CC(=O)OCCOC(C)=O.
What is the InChIKey of 2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate?
The InChIKey is PTTPXJQJHWGJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O10.C7H10O4/c1-3-5-6-9-14-34-24(32)18-20(28)26-12-13-27-21(29)19-25(33)35-15-10-7-8-11-23(31)37-17-16-36-22(30)4-2;1-3-7(9)11-5-4-10-6(2)8/h4H,2-3,5-19H2,1H3,(H,26,28)(H,27,29);3H,1,4-5H2,2H3.
What are the key properties of 2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate?
2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate has a molecular weight of 686.75 g/mol, XLogP of 1.78, 26 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate is sourced from PubChem (CID 91006403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).