(9E,12E)-N,N-bis(1-hydroxyethyl)octadeca-9,12-dienamide

C22H41NO3 — CID 23496740

IUPAC(9E,12E)-N,N-bis(1-hydroxyethyl)octadeca-9,12-dienamide
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)N(C(C)O)C(C)O
InChIInChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)23(20(2)24)21(3)25/h8-9,11-12,20-21,24-25H,4-7,10,13-19H2,1-3H3/b9-8+,12-11+
InChIKeyMRLDIDVWWLLLHY-MVKOLZDDSA-N
MW367.57 g/mol
LogP5.31
Rot. Bonds16

About (9E,12E)-N,N-bis(1-hydroxyethyl)octadeca-9,12-dienamide

(9E,12E)-N,N-bis(1-hydroxyethyl)octadeca-9,12-dienamide (PubChem CID 23496740) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is (9E,12E)-N,N-bis(1-hydroxyethyl)octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9E,12E)-N,N-bis(1-hydroxyethyl)octadeca-9,12-dienamide
PubChem CID23496740
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Name(9E,12E)-N,N-bis(1-hydroxyethyl)octadeca-9,12-dienamide
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)N(C(C)O)C(C)O
InChIInChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)23(20(2)24)21(3)25/h8-9,11-12,20-21,24-25H,4-7,10,13-19H2,1-3H3/b9-8+,12-11+
InChIKeyMRLDIDVWWLLLHY-MVKOLZDDSA-N
XLogP5.31
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 55.31
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 (9E,12E)-N,N-bis(1-hydroxyethyl)octadeca-9,12-dienamide?
The IUPAC name of (9E,12E)-N,N-bis(1-hydroxyethyl)octadeca-9,12-dienamide (CID 23496740) is (9E,12E)-N,N-bis(1-hydroxyethyl)octadeca-9,12-dienamide.
What is the SMILES notation for (9E,12E)-N,N-bis(1-hydroxyethyl)octadeca-9,12-dienamide?
The canonical SMILES for (9E,12E)-N,N-bis(1-hydroxyethyl)octadeca-9,12-dienamide is CCCCC/C=C/C/C=C/CCCCCCCC(=O)N(C(C)O)C(C)O.
What is the InChIKey of (9E,12E)-N,N-bis(1-hydroxyethyl)octadeca-9,12-dienamide?
The InChIKey is MRLDIDVWWLLLHY-MVKOLZDDSA-N. The full InChI is InChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)23(20(2)24)21(3)25/h8-9,11-12,20-21,24-25H,4-7,10,13-19H2,1-3H3/b9-8+,12-11+.
What are the key properties of (9E,12E)-N,N-bis(1-hydroxyethyl)octadeca-9,12-dienamide?
(9E,12E)-N,N-bis(1-hydroxyethyl)octadeca-9,12-dienamide has a molecular weight of 367.57 g/mol, XLogP of 5.31, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,12E)-N,N-bis(1-hydroxyethyl)octadeca-9,12-dienamide is sourced from PubChem (CID 23496740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).