(9Z,12Z)-N-(2,3-dihydroxypropyl)octadeca-9,12-dienamide

C21H39NO3 — CID 53320069

IUPAC(9Z,12Z)-N-(2,3-dihydroxypropyl)octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCC(O)CO
InChIInChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)22-18-20(24)19-23/h6-7,9-10,20,23-24H,2-5,8,11-19H2,1H3,(H,22,25)/b7-6-,10-9-
InChIKeyNLBFVPKIMGBPGM-HZJYTTRNSA-N
MW353.55 g/mol
LogP4.27
Rot. Bonds17

About (9Z,12Z)-N-(2,3-dihydroxypropyl)octadeca-9,12-dienamide

(9Z,12Z)-N-(2,3-dihydroxypropyl)octadeca-9,12-dienamide (PubChem CID 53320069) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is (9Z,12Z)-N-(2,3-dihydroxypropyl)octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9Z,12Z)-N-(2,3-dihydroxypropyl)octadeca-9,12-dienamide
PubChem CID53320069
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Name(9Z,12Z)-N-(2,3-dihydroxypropyl)octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCC(O)CO
InChIInChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)22-18-20(24)19-23/h6-7,9-10,20,23-24H,2-5,8,11-19H2,1H3,(H,22,25)/b7-6-,10-9-
InChIKeyNLBFVPKIMGBPGM-HZJYTTRNSA-N
XLogP4.27
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (9Z,12Z)-N-(2,3-dihydroxypropyl)octadeca-9,12-dienamide?
The IUPAC name of (9Z,12Z)-N-(2,3-dihydroxypropyl)octadeca-9,12-dienamide (CID 53320069) is (9Z,12Z)-N-(2,3-dihydroxypropyl)octadeca-9,12-dienamide.
What is the SMILES notation for (9Z,12Z)-N-(2,3-dihydroxypropyl)octadeca-9,12-dienamide?
The canonical SMILES for (9Z,12Z)-N-(2,3-dihydroxypropyl)octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCC(O)CO.
What is the InChIKey of (9Z,12Z)-N-(2,3-dihydroxypropyl)octadeca-9,12-dienamide?
The InChIKey is NLBFVPKIMGBPGM-HZJYTTRNSA-N. The full InChI is InChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)22-18-20(24)19-23/h6-7,9-10,20,23-24H,2-5,8,11-19H2,1H3,(H,22,25)/b7-6-,10-9-.
What are the key properties of (9Z,12Z)-N-(2,3-dihydroxypropyl)octadeca-9,12-dienamide?
(9Z,12Z)-N-(2,3-dihydroxypropyl)octadeca-9,12-dienamide has a molecular weight of 353.55 g/mol, XLogP of 4.27, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-(2,3-dihydroxypropyl)octadeca-9,12-dienamide is sourced from PubChem (CID 53320069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).