2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid

C36H69NO5 — CID 175410541

IUPAC2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CCCCCCCCCCCCCCC(O)C(O)C(N)CO
InChIInChI=1S/C18H39NO3.C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-18,20-22H,2-15,19H2,1H3;6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b;7-6-,10-9-,13-12-
InChIKeyYOYDZRMWBULOMS-RDNVZUSBSA-N
MW595.95 g/mol
LogP8.78
Rot. Bonds29

About 2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid

2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid (PubChem CID 175410541) has the molecular formula C36H69NO5 and a molecular weight of 595.95 g/mol. Its IUPAC name is 2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid.

Molecular Properties

Compound Name2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid
PubChem CID175410541
Molecular FormulaC36H69NO5
Molecular Weight595.95 g/mol
Exact Mass595.52
IUPAC Name2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CCCCCCCCCCCCCCC(O)C(O)C(N)CO
InChIInChI=1S/C18H39NO3.C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-18,20-22H,2-15,19H2,1H3;6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b;7-6-,10-9-,13-12-
InChIKeyYOYDZRMWBULOMS-RDNVZUSBSA-N
XLogP8.78
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.95
LogP ≤ 58.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol
CID 57184518
(9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol)
CID 170352418
(9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol
CID 175437080
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid
CID 175926566
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
heptacosa-14,17-dienoic acid
CID 169276989
octacosa-10,13,16-trienoic acid
CID 169277248
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516
triaconta-18,21-dienoic acid
CID 169276961

Frequently Asked Questions

What is the IUPAC name of 2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid?
The IUPAC name of 2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid (CID 175410541) is 2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid.
What is the SMILES notation for 2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid?
The canonical SMILES for 2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CCCCCCCCCCCCCCC(O)C(O)C(N)CO.
What is the InChIKey of 2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid?
The InChIKey is YOYDZRMWBULOMS-RDNVZUSBSA-N. The full InChI is InChI=1S/C18H39NO3.C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-18,20-22H,2-15,19H2,1H3;6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b;7-6-,10-9-,13-12-.
What are the key properties of 2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid?
2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid has a molecular weight of 595.95 g/mol, XLogP of 8.78, 29 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid is sourced from PubChem (CID 175410541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).