(1,5-dipentyl-1,3,5-triazinan-2-yl)methyl prop-2-enoate

C17H33N3O2 — CID 66735578

IUPAC(1,5-dipentyl-1,3,5-triazinan-2-yl)methyl prop-2-enoate
SMILESC=CC(=O)OCC1NCN(CCCCC)CN1CCCCC
InChIInChI=1S/C17H33N3O2/c1-4-7-9-11-19-14-18-16(13-22-17(21)6-3)20(15-19)12-10-8-5-2/h6,16,18H,3-5,7-15H2,1-2H3
InChIKeyBIHDIAQEWGOSEH-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.54
Rot. Bonds11

About (1,5-dipentyl-1,3,5-triazinan-2-yl)methyl prop-2-enoate

(1,5-dipentyl-1,3,5-triazinan-2-yl)methyl prop-2-enoate (PubChem CID 66735578) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is (1,5-dipentyl-1,3,5-triazinan-2-yl)methyl prop-2-enoate.

Molecular Properties

Compound Name(1,5-dipentyl-1,3,5-triazinan-2-yl)methyl prop-2-enoate
PubChem CID66735578
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Name(1,5-dipentyl-1,3,5-triazinan-2-yl)methyl prop-2-enoate
SMILESC=CC(=O)OCC1NCN(CCCCC)CN1CCCCC
InChIInChI=1S/C17H33N3O2/c1-4-7-9-11-19-14-18-16(13-22-17(21)6-3)20(15-19)12-10-8-5-2/h6,16,18H,3-5,7-15H2,1-2H3
InChIKeyBIHDIAQEWGOSEH-UHFFFAOYSA-N
XLogP2.54
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
azane;octyl prop-2-enoate
CID 175482602
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
pentyl prop-2-enoate;propyl prop-2-enoate
CID 175293000
2-[1,5-di(propan-2-yl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate
CID 66735576
ethanol;oxiran-2-ylmethyl prop-2-enoate
CID 87285027

Frequently Asked Questions

What is the IUPAC name of (1,5-dipentyl-1,3,5-triazinan-2-yl)methyl prop-2-enoate?
The IUPAC name of (1,5-dipentyl-1,3,5-triazinan-2-yl)methyl prop-2-enoate (CID 66735578) is (1,5-dipentyl-1,3,5-triazinan-2-yl)methyl prop-2-enoate.
What is the SMILES notation for (1,5-dipentyl-1,3,5-triazinan-2-yl)methyl prop-2-enoate?
The canonical SMILES for (1,5-dipentyl-1,3,5-triazinan-2-yl)methyl prop-2-enoate is C=CC(=O)OCC1NCN(CCCCC)CN1CCCCC.
What is the InChIKey of (1,5-dipentyl-1,3,5-triazinan-2-yl)methyl prop-2-enoate?
The InChIKey is BIHDIAQEWGOSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-4-7-9-11-19-14-18-16(13-22-17(21)6-3)20(15-19)12-10-8-5-2/h6,16,18H,3-5,7-15H2,1-2H3.
What are the key properties of (1,5-dipentyl-1,3,5-triazinan-2-yl)methyl prop-2-enoate?
(1,5-dipentyl-1,3,5-triazinan-2-yl)methyl prop-2-enoate has a molecular weight of 311.47 g/mol, XLogP of 2.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dipentyl-1,3,5-triazinan-2-yl)methyl prop-2-enoate is sourced from PubChem (CID 66735578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).