2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate

C42H63N3O14 — CID 158088040

IUPAC2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate
SMILESC=CC(=O)OCCOC(=O)CCCCCCCn1c(=O)n(CCCCCCCC(=O)CCOC(=O)C=C)c(=O)n(CCCCCCCC(=O)OCCOC(=O)C=C)c1=O
InChIInChI=1S/C42H63N3O14/c1-4-35(47)55-29-25-34(46)22-16-10-7-13-19-26-43-40(52)44(27-20-14-8-11-17-23-38(50)58-32-30-56-36(48)5-2)42(54)45(41(43)53)28-21-15-9-12-18-24-39(51)59-33-31-57-37(49)6-3/h4-6H,1-3,7-33H2
InChIKeyIHNCVNOYAHKHPP-UHFFFAOYSA-N
MW833.97 g/mol
LogP4.43
Rot. Bonds36

About 2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate

2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate (PubChem CID 158088040) has the molecular formula C42H63N3O14 and a molecular weight of 833.97 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate
PubChem CID158088040
Molecular FormulaC42H63N3O14
Molecular Weight833.97 g/mol
Exact Mass833.43
IUPAC Name2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate
SMILESC=CC(=O)OCCOC(=O)CCCCCCCn1c(=O)n(CCCCCCCC(=O)CCOC(=O)C=C)c(=O)n(CCCCCCCC(=O)OCCOC(=O)C=C)c1=O
InChIInChI=1S/C42H63N3O14/c1-4-35(47)55-29-25-34(46)22-16-10-7-13-19-26-43-40(52)44(27-20-14-8-11-17-23-38(50)58-32-30-56-36(48)5-2)42(54)45(41(43)53)28-21-15-9-12-18-24-39(51)59-33-31-57-37(49)6-3/h4-6H,1-3,7-33H2
InChIKeyIHNCVNOYAHKHPP-UHFFFAOYSA-N
XLogP4.43
TPSA214.57 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds36
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.97
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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'}

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Related Compounds

2-[2,4,6-trioxo-3,5-bis(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl 3-prop-2-enoyloxypropanoate
CID 145340040
2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate
CID 58291285
2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-5-[6-(1-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate
CID 58291281
2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate
CID 20778472
2-prop-2-enoyloxyethyl 7-cyanatoheptanoate
CID 129107802
2-prop-2-enoyloxyethyl 6-cyanatohexanoate
CID 129129909
2-[3-(3,4-dioxopentyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate
CID 123927081
2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2,4,6-trioxo-3,5-bis[6-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 102032461
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
2-[6-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate
CID 20801395
2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate
CID 20801392

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate (CID 158088040) is 2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate is C=CC(=O)OCCOC(=O)CCCCCCCn1c(=O)n(CCCCCCCC(=O)CCOC(=O)C=C)c(=O)n(CCCCCCCC(=O)OCCOC(=O)C=C)c1=O.
What is the InChIKey of 2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate?
The InChIKey is IHNCVNOYAHKHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63N3O14/c1-4-35(47)55-29-25-34(46)22-16-10-7-13-19-26-43-40(52)44(27-20-14-8-11-17-23-38(50)58-32-30-56-36(48)5-2)42(54)45(41(43)53)28-21-15-9-12-18-24-39(51)59-33-31-57-37(49)6-3/h4-6H,1-3,7-33H2.
What are the key properties of 2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate?
2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate has a molecular weight of 833.97 g/mol, XLogP of 4.43, 36 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate is sourced from PubChem (CID 158088040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).