(9Z,12Z)-N,N-bis(hydroxymethyl)octadeca-9,12-dienamide

C20H37NO3 — CID 88769815

IUPAC(9Z,12Z)-N,N-bis(hydroxymethyl)octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CO)CO
InChIInChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)21(18-22)19-23/h6-7,9-10,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
InChIKeyVYUBIRDROORXJX-HZJYTTRNSA-N
MW339.52 g/mol
LogP4.53
Rot. Bonds16

About (9Z,12Z)-N,N-bis(hydroxymethyl)octadeca-9,12-dienamide

(9Z,12Z)-N,N-bis(hydroxymethyl)octadeca-9,12-dienamide (PubChem CID 88769815) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is (9Z,12Z)-N,N-bis(hydroxymethyl)octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9Z,12Z)-N,N-bis(hydroxymethyl)octadeca-9,12-dienamide
PubChem CID88769815
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name(9Z,12Z)-N,N-bis(hydroxymethyl)octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CO)CO
InChIInChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)21(18-22)19-23/h6-7,9-10,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
InChIKeyVYUBIRDROORXJX-HZJYTTRNSA-N
XLogP4.53
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N,N-bis(hydroxymethyl)octadeca-9,12-dienamide?
The IUPAC name of (9Z,12Z)-N,N-bis(hydroxymethyl)octadeca-9,12-dienamide (CID 88769815) is (9Z,12Z)-N,N-bis(hydroxymethyl)octadeca-9,12-dienamide.
What is the SMILES notation for (9Z,12Z)-N,N-bis(hydroxymethyl)octadeca-9,12-dienamide?
The canonical SMILES for (9Z,12Z)-N,N-bis(hydroxymethyl)octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CO)CO.
What is the InChIKey of (9Z,12Z)-N,N-bis(hydroxymethyl)octadeca-9,12-dienamide?
The InChIKey is VYUBIRDROORXJX-HZJYTTRNSA-N. The full InChI is InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)21(18-22)19-23/h6-7,9-10,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-.
What are the key properties of (9Z,12Z)-N,N-bis(hydroxymethyl)octadeca-9,12-dienamide?
(9Z,12Z)-N,N-bis(hydroxymethyl)octadeca-9,12-dienamide has a molecular weight of 339.52 g/mol, XLogP of 4.53, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N,N-bis(hydroxymethyl)octadeca-9,12-dienamide is sourced from PubChem (CID 88769815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).