(2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate

C24H39NO3 — CID 91064879

IUPAC(2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)ONC(=O)C(CC)CCCCCCC=CCC=CCC=CCC
InChIInChI=1S/C24H39NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(6-2)23(26)25-28-24(27)21(3)4/h7-8,10-11,13-14,22H,3,5-6,9,12,15-20H2,1-2,4H3,(H,25,26)
InChIKeyCGLNYBNSFFWYMC-UHFFFAOYSA-N
MW389.58 g/mol
LogP6.36
Rot. Bonds15

About (2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate

(2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate (PubChem CID 91064879) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is (2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate
PubChem CID91064879
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Name(2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)ONC(=O)C(CC)CCCCCCC=CCC=CCC=CCC
InChIInChI=1S/C24H39NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(6-2)23(26)25-28-24(27)21(3)4/h7-8,10-11,13-14,22H,3,5-6,9,12,15-20H2,1-2,4H3,(H,25,26)
InChIKeyCGLNYBNSFFWYMC-UHFFFAOYSA-N
XLogP6.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate with MolForge

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Related Compounds

[[(Z)-2-ethyloctadec-9-enoyl]amino] 2-methylprop-2-enoate
CID 87083461
2-methylprop-2-enoyl (9Z,12Z)-2-ethyloctadeca-9,12-dienoate
CID 174621325
ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
CID 59187765
ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
CID 72538130
(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
CID 22321183
9-propylheptadec-14-enyl 2-methylprop-2-enoate
CID 118117624
[(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate
CID 86733419
[(8Z,11Z)-tetradeca-8,11-dienyl] acetate
CID 86752265
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
ethyl 2-methyloctadeca-9,12,15-trienoate
CID 72538146
ethyl 2-methylicosa-11,14,17-trienoate
CID 72538095
bis(docosa-7,10,13,16,19-pentaenyl) carbonate
CID 173337934

Frequently Asked Questions

What is the IUPAC name of (2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate?
The IUPAC name of (2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate (CID 91064879) is (2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate.
What is the SMILES notation for (2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate?
The canonical SMILES for (2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate is C=C(C)C(=O)ONC(=O)C(CC)CCCCCCC=CCC=CCC=CCC.
What is the InChIKey of (2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate?
The InChIKey is CGLNYBNSFFWYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(6-2)23(26)25-28-24(27)21(3)4/h7-8,10-11,13-14,22H,3,5-6,9,12,15-20H2,1-2,4H3,(H,25,26).
What are the key properties of (2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate?
(2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate has a molecular weight of 389.58 g/mol, XLogP of 6.36, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate is sourced from PubChem (CID 91064879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).