[2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate

C42H79NO7 — CID 162764272

IUPAC[2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CNO)COC(=O)CCC(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C42H79NO7/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-28-31-40(44)49-37-39(36-43-46)38-50-41(45)32-33-42(47-34-29-26-14-11-8-5-2)48-35-30-27-15-12-9-6-3/h16-17,19-20,39,42-43,46H,4-15,18,21-38H2,1-3H3/b17-16-,20-19-
InChIKeyKJTAWTWAVVIGGF-LTXDKZCQSA-N
MW710.09 g/mol
LogP11.34
Rot. Bonds39

About [2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 162764272) has the molecular formula C42H79NO7 and a molecular weight of 710.09 g/mol. Its IUPAC name is [2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID162764272
Molecular FormulaC42H79NO7
Molecular Weight710.09 g/mol
Exact Mass709.59
IUPAC Name[2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CNO)COC(=O)CCC(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C42H79NO7/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-28-31-40(44)49-37-39(36-43-46)38-50-41(45)32-33-42(47-34-29-26-14-11-8-5-2)48-35-30-27-15-12-9-6-3/h16-17,19-20,39,42-43,46H,4-15,18,21-38H2,1-3H3/b17-16-,20-19-
InChIKeyKJTAWTWAVVIGGF-LTXDKZCQSA-N
XLogP11.34
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.09
LogP ≤ 511.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 176846718
[2-(4,4-dioctoxybutanoyloxymethyl)-3-[3-[ethyl(methyl)amino]propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 140926217
9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene
CID 158773446
[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate
CID 131757837
[(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758558
[3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131764628
[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131763485
[2-[2-(azetidin-1-yl)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917994
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118165675
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917806
[2-[4,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 159180419
[2-(4,4-dioctoxybutanoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate
CID 118178607

Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 162764272) is [2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CNO)COC(=O)CCC(OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of [2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is KJTAWTWAVVIGGF-LTXDKZCQSA-N. The full InChI is InChI=1S/C42H79NO7/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-28-31-40(44)49-37-39(36-43-46)38-50-41(45)32-33-42(47-34-29-26-14-11-8-5-2)48-35-30-27-15-12-9-6-3/h16-17,19-20,39,42-43,46H,4-15,18,21-38H2,1-3H3/b17-16-,20-19-.
What are the key properties of [2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 710.09 g/mol, XLogP of 11.34, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 162764272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).