[(6E)-3,3,7,11-tetramethyldodeca-6,10-dienyl] 2-[2-(ethylamino)phenyl]-2-iminoacetate

C26H40N2O2 — CID 143171095

IUPAC[(6E)-3,3,7,11-tetramethyldodeca-6,10-dienyl] 2-[2-(ethylamino)phenyl]-2-iminoacetate
SMILES[H]/N=C(\C(=O)OCCC(C)(C)CC/C=C(\C)CCC=C(C)C)c1ccccc1NCC
InChIInChI=1S/C26H40N2O2/c1-7-28-23-16-9-8-15-22(23)24(27)25(29)30-19-18-26(5,6)17-11-14-21(4)13-10-12-20(2)3/h8-9,12,14-16,27-28H,7,10-11,13,17-19H2,1-6H3/b21-14+,27-24-
InChIKeyAAWSODYFHZNUAI-ZDGMEELJSA-N
MW412.62 g/mol
LogP6.92
Rot. Bonds13

About [(6E)-3,3,7,11-tetramethyldodeca-6,10-dienyl] 2-[2-(ethylamino)phenyl]-2-iminoacetate

[(6E)-3,3,7,11-tetramethyldodeca-6,10-dienyl] 2-[2-(ethylamino)phenyl]-2-iminoacetate (PubChem CID 143171095) has the molecular formula C26H40N2O2 and a molecular weight of 412.62 g/mol. Its IUPAC name is [(6E)-3,3,7,11-tetramethyldodeca-6,10-dienyl] 2-[2-(ethylamino)phenyl]-2-iminoacetate.

Molecular Properties

Compound Name[(6E)-3,3,7,11-tetramethyldodeca-6,10-dienyl] 2-[2-(ethylamino)phenyl]-2-iminoacetate
PubChem CID143171095
Molecular FormulaC26H40N2O2
Molecular Weight412.62 g/mol
Exact Mass412.31
IUPAC Name[(6E)-3,3,7,11-tetramethyldodeca-6,10-dienyl] 2-[2-(ethylamino)phenyl]-2-iminoacetate
SMILES[H]/N=C(\C(=O)OCCC(C)(C)CC/C=C(\C)CCC=C(C)C)c1ccccc1NCC
InChIInChI=1S/C26H40N2O2/c1-7-28-23-16-9-8-15-22(23)24(27)25(29)30-19-18-26(5,6)17-11-14-21(4)13-10-12-20(2)3/h8-9,12,14-16,27-28H,7,10-11,13,17-19H2,1-6H3/b21-14+,27-24-
InChIKeyAAWSODYFHZNUAI-ZDGMEELJSA-N
XLogP6.92
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate
CID 11739851
ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate
CID 154133238
N-(3,7-dimethylocta-2,6-dienyl)-2-methoxyaniline
CID 68706568
[4-(2-diethoxyphosphanyloxyethyl)phenyl] 2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate
CID 144735106
3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate
CID 72641597
2-(ethylamino)-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 82724577
4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid
CID 25106251
3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate
CID 54105007
ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate
CID 102457391
ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate
CID 71815721
methyl 2-[[(2E,6E)-9,9-bis(diaminooxyphosphoryl)-2,6-dimethylnona-2,6-dienyl]amino]benzoate
CID 140554042
N-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide
CID 74403172

Frequently Asked Questions

What is the IUPAC name of [(6E)-3,3,7,11-tetramethyldodeca-6,10-dienyl] 2-[2-(ethylamino)phenyl]-2-iminoacetate?
The IUPAC name of [(6E)-3,3,7,11-tetramethyldodeca-6,10-dienyl] 2-[2-(ethylamino)phenyl]-2-iminoacetate (CID 143171095) is [(6E)-3,3,7,11-tetramethyldodeca-6,10-dienyl] 2-[2-(ethylamino)phenyl]-2-iminoacetate.
What is the SMILES notation for [(6E)-3,3,7,11-tetramethyldodeca-6,10-dienyl] 2-[2-(ethylamino)phenyl]-2-iminoacetate?
The canonical SMILES for [(6E)-3,3,7,11-tetramethyldodeca-6,10-dienyl] 2-[2-(ethylamino)phenyl]-2-iminoacetate is [H]/N=C(\C(=O)OCCC(C)(C)CC/C=C(\C)CCC=C(C)C)c1ccccc1NCC.
What is the InChIKey of [(6E)-3,3,7,11-tetramethyldodeca-6,10-dienyl] 2-[2-(ethylamino)phenyl]-2-iminoacetate?
The InChIKey is AAWSODYFHZNUAI-ZDGMEELJSA-N. The full InChI is InChI=1S/C26H40N2O2/c1-7-28-23-16-9-8-15-22(23)24(27)25(29)30-19-18-26(5,6)17-11-14-21(4)13-10-12-20(2)3/h8-9,12,14-16,27-28H,7,10-11,13,17-19H2,1-6H3/b21-14+,27-24-.
What are the key properties of [(6E)-3,3,7,11-tetramethyldodeca-6,10-dienyl] 2-[2-(ethylamino)phenyl]-2-iminoacetate?
[(6E)-3,3,7,11-tetramethyldodeca-6,10-dienyl] 2-[2-(ethylamino)phenyl]-2-iminoacetate has a molecular weight of 412.62 g/mol, XLogP of 6.92, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-3,3,7,11-tetramethyldodeca-6,10-dienyl] 2-[2-(ethylamino)phenyl]-2-iminoacetate is sourced from PubChem (CID 143171095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).