[3-(dimethylamino)-2-[[(5Z,8Z)-undeca-5,8-dienoyl]amino]propyl] (5Z,8Z)-undeca-5,8-dienoate

C27H46N2O3 — CID 58498188

IUPAC[3-(dimethylamino)-2-[[(5Z,8Z)-undeca-5,8-dienoyl]amino]propyl] (5Z,8Z)-undeca-5,8-dienoate
SMILESCC/C=C\C/C=C\CCCC(=O)NC(COC(=O)CCC/C=C\C/C=C\CC)CN(C)C
InChIInChI=1S/C27H46N2O3/c1-5-7-9-11-13-15-17-19-21-26(30)28-25(23-29(3)4)24-32-27(31)22-20-18-16-14-12-10-8-6-2/h7-10,13-16,25H,5-6,11-12,17-24H2,1-4H3,(H,28,30)/b9-7-,10-8-,15-13-,16-14-
InChIKeyNBWGQTJYJQZKDS-ALZJNQEASA-N
MW446.68 g/mol
LogP5.74
Rot. Bonds19

About [3-(dimethylamino)-2-[[(5Z,8Z)-undeca-5,8-dienoyl]amino]propyl] (5Z,8Z)-undeca-5,8-dienoate

[3-(dimethylamino)-2-[[(5Z,8Z)-undeca-5,8-dienoyl]amino]propyl] (5Z,8Z)-undeca-5,8-dienoate (PubChem CID 58498188) has the molecular formula C27H46N2O3 and a molecular weight of 446.68 g/mol. Its IUPAC name is [3-(dimethylamino)-2-[[(5Z,8Z)-undeca-5,8-dienoyl]amino]propyl] (5Z,8Z)-undeca-5,8-dienoate.

Molecular Properties

Compound Name[3-(dimethylamino)-2-[[(5Z,8Z)-undeca-5,8-dienoyl]amino]propyl] (5Z,8Z)-undeca-5,8-dienoate
PubChem CID58498188
Molecular FormulaC27H46N2O3
Molecular Weight446.68 g/mol
Exact Mass446.35
IUPAC Name[3-(dimethylamino)-2-[[(5Z,8Z)-undeca-5,8-dienoyl]amino]propyl] (5Z,8Z)-undeca-5,8-dienoate
SMILESCC/C=C\C/C=C\CCCC(=O)NC(COC(=O)CCC/C=C\C/C=C\CC)CN(C)C
InChIInChI=1S/C27H46N2O3/c1-5-7-9-11-13-15-17-19-21-26(30)28-25(23-29(3)4)24-32-27(31)22-20-18-16-14-12-10-8-6-2/h7-10,13-16,25H,5-6,11-12,17-24H2,1-4H3,(H,28,30)/b9-7-,10-8-,15-13-,16-14-
InChIKeyNBWGQTJYJQZKDS-ALZJNQEASA-N
XLogP5.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-2-[[(5Z,8Z)-undeca-5,8-dienoyl]amino]propyl] (5Z,8Z)-undeca-5,8-dienoate?
The IUPAC name of [3-(dimethylamino)-2-[[(5Z,8Z)-undeca-5,8-dienoyl]amino]propyl] (5Z,8Z)-undeca-5,8-dienoate (CID 58498188) is [3-(dimethylamino)-2-[[(5Z,8Z)-undeca-5,8-dienoyl]amino]propyl] (5Z,8Z)-undeca-5,8-dienoate.
What is the SMILES notation for [3-(dimethylamino)-2-[[(5Z,8Z)-undeca-5,8-dienoyl]amino]propyl] (5Z,8Z)-undeca-5,8-dienoate?
The canonical SMILES for [3-(dimethylamino)-2-[[(5Z,8Z)-undeca-5,8-dienoyl]amino]propyl] (5Z,8Z)-undeca-5,8-dienoate is CC/C=C\C/C=C\CCCC(=O)NC(COC(=O)CCC/C=C\C/C=C\CC)CN(C)C.
What is the InChIKey of [3-(dimethylamino)-2-[[(5Z,8Z)-undeca-5,8-dienoyl]amino]propyl] (5Z,8Z)-undeca-5,8-dienoate?
The InChIKey is NBWGQTJYJQZKDS-ALZJNQEASA-N. The full InChI is InChI=1S/C27H46N2O3/c1-5-7-9-11-13-15-17-19-21-26(30)28-25(23-29(3)4)24-32-27(31)22-20-18-16-14-12-10-8-6-2/h7-10,13-16,25H,5-6,11-12,17-24H2,1-4H3,(H,28,30)/b9-7-,10-8-,15-13-,16-14-.
What are the key properties of [3-(dimethylamino)-2-[[(5Z,8Z)-undeca-5,8-dienoyl]amino]propyl] (5Z,8Z)-undeca-5,8-dienoate?
[3-(dimethylamino)-2-[[(5Z,8Z)-undeca-5,8-dienoyl]amino]propyl] (5Z,8Z)-undeca-5,8-dienoate has a molecular weight of 446.68 g/mol, XLogP of 5.74, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-2-[[(5Z,8Z)-undeca-5,8-dienoyl]amino]propyl] (5Z,8Z)-undeca-5,8-dienoate is sourced from PubChem (CID 58498188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).