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

C24H39NO3 — CID 21298023

IUPACethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H39NO3/c1-7-28-24(27)18-25-23(26)17-22(6)16-10-15-21(5)14-9-13-20(4)12-8-11-19(2)3/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3,(H,25,26)/b20-13+,21-15+,22-17+
InChIKeyKSFSNSOBQVRVGI-NJFMWZAGSA-N
MW389.58 g/mol
LogP5.81
Rot. Bonds13

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

ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate (PubChem CID 21298023) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate
PubChem CID21298023
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Nameethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H39NO3/c1-7-28-24(27)18-25-23(26)17-22(6)16-10-15-21(5)14-9-13-20(4)12-8-11-19(2)3/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3,(H,25,26)/b20-13+,21-15+,22-17+
InChIKeyKSFSNSOBQVRVGI-NJFMWZAGSA-N
XLogP5.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 55.81
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 ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate (CID 21298023) is ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate is CCOC(=O)CNC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate?
The InChIKey is KSFSNSOBQVRVGI-NJFMWZAGSA-N. The full InChI is InChI=1S/C24H39NO3/c1-7-28-24(27)18-25-23(26)17-22(6)16-10-15-21(5)14-9-13-20(4)12-8-11-19(2)3/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3,(H,25,26)/b20-13+,21-15+,22-17+.
What are the key properties of ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate?
ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate has a molecular weight of 389.58 g/mol, XLogP of 5.81, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]acetate is sourced from PubChem (CID 21298023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).