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

C25H41NO4 — CID 71737348

IUPACethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]carbonylamino]acetate
SMILESCCOC(=O)CNC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H41NO4/c1-7-29-24(27)19-26-25(28)30-18-17-23(6)16-10-15-22(5)14-9-13-21(4)12-8-11-20(2)3/h11,13,15,17H,7-10,12,14,16,18-19H2,1-6H3,(H,26,28)/b21-13+,22-15+,23-17+
InChIKeyKIIVQAMARUPNIS-TUZVQDLTSA-N
MW419.61 g/mol
LogP6.42
Rot. Bonds14

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

ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]carbonylamino]acetate (PubChem CID 71737348) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]carbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]carbonylamino]acetate
PubChem CID71737348
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Nameethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]carbonylamino]acetate
SMILESCCOC(=O)CNC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H41NO4/c1-7-29-24(27)19-26-25(28)30-18-17-23(6)16-10-15-22(5)14-9-13-21(4)12-8-11-20(2)3/h11,13,15,17H,7-10,12,14,16,18-19H2,1-6H3,(H,26,28)/b21-13+,22-15+,23-17+
InChIKeyKIIVQAMARUPNIS-TUZVQDLTSA-N
XLogP6.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]carbonylamino]acetate with MolForge

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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-tetraenoxy]carbonylamino]acetate?
The IUPAC name of ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]carbonylamino]acetate (CID 71737348) is ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]carbonylamino]acetate.
What is the SMILES notation for ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]carbonylamino]acetate?
The canonical SMILES for ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]carbonylamino]acetate is CCOC(=O)CNC(=O)OC/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-tetraenoxy]carbonylamino]acetate?
The InChIKey is KIIVQAMARUPNIS-TUZVQDLTSA-N. The full InChI is InChI=1S/C25H41NO4/c1-7-29-24(27)19-26-25(28)30-18-17-23(6)16-10-15-22(5)14-9-13-21(4)12-8-11-20(2)3/h11,13,15,17H,7-10,12,14,16,18-19H2,1-6H3,(H,26,28)/b21-13+,22-15+,23-17+.
What are the key properties of ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]carbonylamino]acetate?
ethyl 2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]carbonylamino]acetate has a molecular weight of 419.61 g/mol, XLogP of 6.42, 14 rotatable bonds, 1 hydrogen bond donors, and 4 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-tetraenoxy]carbonylamino]acetate is sourced from PubChem (CID 71737348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).