2-methyl-5-[[4-(4-prop-2-enoyloxybutoxy)-6-(2-prop-2-enoyloxypropoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid

C22H29N3O9 — CID 67377855

IUPAC2-methyl-5-[[4-(4-prop-2-enoyloxybutoxy)-6-(2-prop-2-enoyloxypropoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid
SMILESC=CC(=O)OCCCCOc1nc(OCCC=C(C)C(=O)O)nc(OCC(C)OC(=O)C=C)n1
InChIInChI=1S/C22H29N3O9/c1-5-17(26)30-11-7-8-12-31-20-23-21(32-13-9-10-15(3)19(28)29)25-22(24-20)33-14-16(4)34-18(27)6-2/h5-6,10,16H,1-2,7-9,11-14H2,3-4H3,(H,28,29)
InChIKeyJWDCDSMFEPCIJH-UHFFFAOYSA-N
MW479.49 g/mol
LogP2.06
Rot. Bonds17

About 2-methyl-5-[[4-(4-prop-2-enoyloxybutoxy)-6-(2-prop-2-enoyloxypropoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid

2-methyl-5-[[4-(4-prop-2-enoyloxybutoxy)-6-(2-prop-2-enoyloxypropoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid (PubChem CID 67377855) has the molecular formula C22H29N3O9 and a molecular weight of 479.49 g/mol. Its IUPAC name is 2-methyl-5-[[4-(4-prop-2-enoyloxybutoxy)-6-(2-prop-2-enoyloxypropoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid.

Molecular Properties

Compound Name2-methyl-5-[[4-(4-prop-2-enoyloxybutoxy)-6-(2-prop-2-enoyloxypropoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid
PubChem CID67377855
Molecular FormulaC22H29N3O9
Molecular Weight479.49 g/mol
Exact Mass479.19
IUPAC Name2-methyl-5-[[4-(4-prop-2-enoyloxybutoxy)-6-(2-prop-2-enoyloxypropoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid
SMILESC=CC(=O)OCCCCOc1nc(OCCC=C(C)C(=O)O)nc(OCC(C)OC(=O)C=C)n1
InChIInChI=1S/C22H29N3O9/c1-5-17(26)30-11-7-8-12-31-20-23-21(32-13-9-10-15(3)19(28)29)25-22(24-20)33-14-16(4)34-18(27)6-2/h5-6,10,16H,1-2,7-9,11-14H2,3-4H3,(H,28,29)
InChIKeyJWDCDSMFEPCIJH-UHFFFAOYSA-N
XLogP2.06
TPSA156.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-(4-prop-2-enoyloxybutoxy)-6-(2-prop-2-enoyloxypropoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid?
The IUPAC name of 2-methyl-5-[[4-(4-prop-2-enoyloxybutoxy)-6-(2-prop-2-enoyloxypropoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid (CID 67377855) is 2-methyl-5-[[4-(4-prop-2-enoyloxybutoxy)-6-(2-prop-2-enoyloxypropoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid.
What is the SMILES notation for 2-methyl-5-[[4-(4-prop-2-enoyloxybutoxy)-6-(2-prop-2-enoyloxypropoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid?
The canonical SMILES for 2-methyl-5-[[4-(4-prop-2-enoyloxybutoxy)-6-(2-prop-2-enoyloxypropoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid is C=CC(=O)OCCCCOc1nc(OCCC=C(C)C(=O)O)nc(OCC(C)OC(=O)C=C)n1.
What is the InChIKey of 2-methyl-5-[[4-(4-prop-2-enoyloxybutoxy)-6-(2-prop-2-enoyloxypropoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid?
The InChIKey is JWDCDSMFEPCIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O9/c1-5-17(26)30-11-7-8-12-31-20-23-21(32-13-9-10-15(3)19(28)29)25-22(24-20)33-14-16(4)34-18(27)6-2/h5-6,10,16H,1-2,7-9,11-14H2,3-4H3,(H,28,29).
What are the key properties of 2-methyl-5-[[4-(4-prop-2-enoyloxybutoxy)-6-(2-prop-2-enoyloxypropoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid?
2-methyl-5-[[4-(4-prop-2-enoyloxybutoxy)-6-(2-prop-2-enoyloxypropoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid has a molecular weight of 479.49 g/mol, XLogP of 2.06, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-(4-prop-2-enoyloxybutoxy)-6-(2-prop-2-enoyloxypropoxy)-1,3,5-triazin-2-yl]oxy]pent-2-enoic acid is sourced from PubChem (CID 67377855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).