propyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate

C25H41NO3 — CID 21297957

IUPACpropyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate
SMILESCCCOC(=O)CNC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H41NO3/c1-7-17-29-25(28)19-26-24(27)18-23(6)16-10-15-22(5)14-9-13-21(4)12-8-11-20(2)3/h11,13,15,18H,7-10,12,14,16-17,19H2,1-6H3,(H,26,27)/b21-13+,22-15+,23-18+
InChIKeyMPHDUFZASCCAAF-UZENZRIMSA-N
MW403.61 g/mol
LogP6.20
Rot. Bonds14

About propyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate

propyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate (PubChem CID 21297957) has the molecular formula C25H41NO3 and a molecular weight of 403.61 g/mol. Its IUPAC name is propyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate.

Molecular Properties

Compound Namepropyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate
PubChem CID21297957
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
IUPAC Namepropyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate
SMILESCCCOC(=O)CNC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H41NO3/c1-7-17-29-25(28)19-26-24(27)18-23(6)16-10-15-22(5)14-9-13-21(4)12-8-11-20(2)3/h11,13,15,18H,7-10,12,14,16-17,19H2,1-6H3,(H,26,27)/b21-13+,22-15+,23-18+
InChIKeyMPHDUFZASCCAAF-UZENZRIMSA-N
XLogP6.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate?
The IUPAC name of propyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate (CID 21297957) is propyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate.
What is the SMILES notation for propyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate?
The canonical SMILES for propyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate is CCCOC(=O)CNC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of propyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate?
The InChIKey is MPHDUFZASCCAAF-UZENZRIMSA-N. The full InChI is InChI=1S/C25H41NO3/c1-7-17-29-25(28)19-26-24(27)18-23(6)16-10-15-22(5)14-9-13-21(4)12-8-11-20(2)3/h11,13,15,18H,7-10,12,14,16-17,19H2,1-6H3,(H,26,27)/b21-13+,22-15+,23-18+.
What are the key properties of propyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate?
propyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate has a molecular weight of 403.61 g/mol, XLogP of 6.20, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate is sourced from PubChem (CID 21297957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).