[5-hydroxy-8-(2,4,6-trioxo-1,3,5-triazinan-1-yl)octan-3-yl] prop-2-enoate

C14H21N3O6 — CID 67290711

IUPAC[5-hydroxy-8-(2,4,6-trioxo-1,3,5-triazinan-1-yl)octan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC(CC)CC(O)CCCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C14H21N3O6/c1-3-10(23-11(19)4-2)8-9(18)6-5-7-17-13(21)15-12(20)16-14(17)22/h4,9-10,18H,2-3,5-8H2,1H3,(H2,15,16,20,21,22)
InChIKeyAQKHXBMPERPLNC-UHFFFAOYSA-N
MW327.34 g/mol
LogP-0.74
Rot. Bonds9

About [5-hydroxy-8-(2,4,6-trioxo-1,3,5-triazinan-1-yl)octan-3-yl] prop-2-enoate

[5-hydroxy-8-(2,4,6-trioxo-1,3,5-triazinan-1-yl)octan-3-yl] prop-2-enoate (PubChem CID 67290711) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is [5-hydroxy-8-(2,4,6-trioxo-1,3,5-triazinan-1-yl)octan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[5-hydroxy-8-(2,4,6-trioxo-1,3,5-triazinan-1-yl)octan-3-yl] prop-2-enoate
PubChem CID67290711
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Name[5-hydroxy-8-(2,4,6-trioxo-1,3,5-triazinan-1-yl)octan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC(CC)CC(O)CCCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C14H21N3O6/c1-3-10(23-11(19)4-2)8-9(18)6-5-7-17-13(21)15-12(20)16-14(17)22/h4,9-10,18H,2-3,5-8H2,1H3,(H2,15,16,20,21,22)
InChIKeyAQKHXBMPERPLNC-UHFFFAOYSA-N
XLogP-0.74
TPSA134.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-hydroxy-8-(2,4,6-trioxo-1,3,5-triazinan-1-yl)octan-3-yl] prop-2-enoate with MolForge

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Related Compounds

[8-hydroxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)octan-3-yl] prop-2-enoate
CID 67290709
5-prop-2-enoyloxynonan-3-yl prop-2-enoate
CID 102116715
7-hydroxyoctan-3-yl prop-2-enoate
CID 88696843
[4-hydroxy-6-prop-2-enoyloxy-4-[2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]heptan-2-yl] prop-2-enoate
CID 57241606
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
dodecan-3-yl prop-2-enoate
CID 543279
[4-[1-ethoxy-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]-6-prop-2-enoyloxyheptan-2-yl] prop-2-enoate
CID 57158422
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
ethanol;octan-3-yl prop-2-enoate
CID 158914224
6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate
CID 90003140
4-prop-2-enoyloxyhexane-1-sulfonic acid
CID 154020231
11-(3-methyl-2H-imidazol-1-yl)undecan-3-yl prop-2-enoate;hydrobromide
CID 173068707

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-8-(2,4,6-trioxo-1,3,5-triazinan-1-yl)octan-3-yl] prop-2-enoate?
The IUPAC name of [5-hydroxy-8-(2,4,6-trioxo-1,3,5-triazinan-1-yl)octan-3-yl] prop-2-enoate (CID 67290711) is [5-hydroxy-8-(2,4,6-trioxo-1,3,5-triazinan-1-yl)octan-3-yl] prop-2-enoate.
What is the SMILES notation for [5-hydroxy-8-(2,4,6-trioxo-1,3,5-triazinan-1-yl)octan-3-yl] prop-2-enoate?
The canonical SMILES for [5-hydroxy-8-(2,4,6-trioxo-1,3,5-triazinan-1-yl)octan-3-yl] prop-2-enoate is C=CC(=O)OC(CC)CC(O)CCCn1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of [5-hydroxy-8-(2,4,6-trioxo-1,3,5-triazinan-1-yl)octan-3-yl] prop-2-enoate?
The InChIKey is AQKHXBMPERPLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O6/c1-3-10(23-11(19)4-2)8-9(18)6-5-7-17-13(21)15-12(20)16-14(17)22/h4,9-10,18H,2-3,5-8H2,1H3,(H2,15,16,20,21,22).
What are the key properties of [5-hydroxy-8-(2,4,6-trioxo-1,3,5-triazinan-1-yl)octan-3-yl] prop-2-enoate?
[5-hydroxy-8-(2,4,6-trioxo-1,3,5-triazinan-1-yl)octan-3-yl] prop-2-enoate has a molecular weight of 327.34 g/mol, XLogP of -0.74, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-8-(2,4,6-trioxo-1,3,5-triazinan-1-yl)octan-3-yl] prop-2-enoate is sourced from PubChem (CID 67290711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).