methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate

C29H45NO3 — CID 72539769

IUPACmethyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C29H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(31)30-27(25-26(2)3)29(32)33-4/h6-7,9-10,12-13,15-16,18-19,21-22,26-27H,5,8,11,14,17,20,23-25H2,1-4H3,(H,30,31)
InChIKeyDHPSPAIIVTUZBC-UHFFFAOYSA-N
MW455.68 g/mol
LogP7.17
Rot. Bonds18

About methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate

methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate (PubChem CID 72539769) has the molecular formula C29H45NO3 and a molecular weight of 455.68 g/mol. Its IUPAC name is methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate
PubChem CID72539769
Molecular FormulaC29H45NO3
Molecular Weight455.68 g/mol
Exact Mass455.34
IUPAC Namemethyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C29H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(31)30-27(25-26(2)3)29(32)33-4/h6-7,9-10,12-13,15-16,18-19,21-22,26-27H,5,8,11,14,17,20,23-25H2,1-4H3,(H,30,31)
InChIKeyDHPSPAIIVTUZBC-UHFFFAOYSA-N
XLogP7.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.68
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate?
The IUPAC name of methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate (CID 72539769) is methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate?
The canonical SMILES for methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate?
The InChIKey is DHPSPAIIVTUZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(31)30-27(25-26(2)3)29(32)33-4/h6-7,9-10,12-13,15-16,18-19,21-22,26-27H,5,8,11,14,17,20,23-25H2,1-4H3,(H,30,31).
What are the key properties of methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate?
methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate has a molecular weight of 455.68 g/mol, XLogP of 7.17, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate is sourced from PubChem (CID 72539769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).