2-[3,5-bis[2-(cyclohex-3-ene-1-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl cyclohex-3-ene-1-carboxylate

C30H39N3O9 — CID 163876546

IUPAC2-[3,5-bis[2-(cyclohex-3-ene-1-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl cyclohex-3-ene-1-carboxylate
SMILESO=C(OCCn1c(=O)n(CCOC(=O)C2CC=CCC2)c(=O)n(CCOC(=O)C2CC=CCC2)c1=O)C1CC=CCC1
InChIInChI=1S/C30H39N3O9/c34-25(22-10-4-1-5-11-22)40-19-16-31-28(37)32(17-20-41-26(35)23-12-6-2-7-13-23)30(39)33(29(31)38)18-21-42-27(36)24-14-8-3-9-15-24/h1-4,6,8,22-24H,5,7,9-21H2
InChIKeyPPJUDGUWJRDZMZ-UHFFFAOYSA-N
MW585.65 g/mol
LogP1.87
Rot. Bonds12

About 2-[3,5-bis[2-(cyclohex-3-ene-1-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl cyclohex-3-ene-1-carboxylate

2-[3,5-bis[2-(cyclohex-3-ene-1-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl cyclohex-3-ene-1-carboxylate (PubChem CID 163876546) has the molecular formula C30H39N3O9 and a molecular weight of 585.65 g/mol. Its IUPAC name is 2-[3,5-bis[2-(cyclohex-3-ene-1-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name2-[3,5-bis[2-(cyclohex-3-ene-1-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl cyclohex-3-ene-1-carboxylate
PubChem CID163876546
Molecular FormulaC30H39N3O9
Molecular Weight585.65 g/mol
Exact Mass585.27
IUPAC Name2-[3,5-bis[2-(cyclohex-3-ene-1-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl cyclohex-3-ene-1-carboxylate
SMILESO=C(OCCn1c(=O)n(CCOC(=O)C2CC=CCC2)c(=O)n(CCOC(=O)C2CC=CCC2)c1=O)C1CC=CCC1
InChIInChI=1S/C30H39N3O9/c34-25(22-10-4-1-5-11-22)40-19-16-31-28(37)32(17-20-41-26(35)23-12-6-2-7-13-23)30(39)33(29(31)38)18-21-42-27(36)24-14-8-3-9-15-24/h1-4,6,8,22-24H,5,7,9-21H2
InChIKeyPPJUDGUWJRDZMZ-UHFFFAOYSA-N
XLogP1.87
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-cyclohex-3-en-1-yl]methyl (1S)-cyclohex-3-ene-1-carboxylate
CID 51381222
2-[bis(3-methylbutyl)amino]ethyl cyclohex-3-ene-1-carboxylate
CID 71370879
[2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 55313115
bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate
CID 18779252
[2-(dicyclopropylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 55524534
4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate
CID 164728418
2-[2-[3,5-bis[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy-hydroxymethyl]cyclohexane-1-carboxylic acid
CID 163685839
(4-pyrazol-1-ylphenyl)methyl cyclohex-3-ene-1-carboxylate
CID 60607313
(butoxycarbonylamino) cyclohex-3-ene-1-carboxylate
CID 142273216
2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate
CID 101380738
cyclohex-3-en-1-ylmethyl cyclohexanecarboxylate
CID 66696550
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932594

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-(cyclohex-3-ene-1-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl cyclohex-3-ene-1-carboxylate?
The IUPAC name of 2-[3,5-bis[2-(cyclohex-3-ene-1-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl cyclohex-3-ene-1-carboxylate (CID 163876546) is 2-[3,5-bis[2-(cyclohex-3-ene-1-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 2-[3,5-bis[2-(cyclohex-3-ene-1-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 2-[3,5-bis[2-(cyclohex-3-ene-1-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl cyclohex-3-ene-1-carboxylate is O=C(OCCn1c(=O)n(CCOC(=O)C2CC=CCC2)c(=O)n(CCOC(=O)C2CC=CCC2)c1=O)C1CC=CCC1.
What is the InChIKey of 2-[3,5-bis[2-(cyclohex-3-ene-1-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl cyclohex-3-ene-1-carboxylate?
The InChIKey is PPJUDGUWJRDZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O9/c34-25(22-10-4-1-5-11-22)40-19-16-31-28(37)32(17-20-41-26(35)23-12-6-2-7-13-23)30(39)33(29(31)38)18-21-42-27(36)24-14-8-3-9-15-24/h1-4,6,8,22-24H,5,7,9-21H2.
What are the key properties of 2-[3,5-bis[2-(cyclohex-3-ene-1-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl cyclohex-3-ene-1-carboxylate?
2-[3,5-bis[2-(cyclohex-3-ene-1-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl cyclohex-3-ene-1-carboxylate has a molecular weight of 585.65 g/mol, XLogP of 1.87, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-(cyclohex-3-ene-1-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 163876546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).