2-dodecanoyl-N,N-bis(2-hydroxyethyl)octadeca-9,12-dienamide

C34H63NO4 — CID 54513795

IUPAC2-dodecanoyl-N,N-bis(2-hydroxyethyl)octadeca-9,12-dienamide
SMILESCCCCCC=CCC=CCCCCCCC(C(=O)CCCCCCCCCCC)C(=O)N(CCO)CCO
InChIInChI=1S/C34H63NO4/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-32(34(39)35(28-30-36)29-31-37)33(38)27-25-23-21-18-12-10-8-6-4-2/h11,13,15-16,32,36-37H,3-10,12,14,17-31H2,1-2H3
InChIKeyYKZKJTKQOGUCTC-UHFFFAOYSA-N
MW549.88 g/mol
LogP8.33
Rot. Bonds29

About 2-dodecanoyl-N,N-bis(2-hydroxyethyl)octadeca-9,12-dienamide

2-dodecanoyl-N,N-bis(2-hydroxyethyl)octadeca-9,12-dienamide (PubChem CID 54513795) has the molecular formula C34H63NO4 and a molecular weight of 549.88 g/mol. Its IUPAC name is 2-dodecanoyl-N,N-bis(2-hydroxyethyl)octadeca-9,12-dienamide.

Molecular Properties

Compound Name2-dodecanoyl-N,N-bis(2-hydroxyethyl)octadeca-9,12-dienamide
PubChem CID54513795
Molecular FormulaC34H63NO4
Molecular Weight549.88 g/mol
Exact Mass549.48
IUPAC Name2-dodecanoyl-N,N-bis(2-hydroxyethyl)octadeca-9,12-dienamide
SMILESCCCCCC=CCC=CCCCCCCC(C(=O)CCCCCCCCCCC)C(=O)N(CCO)CCO
InChIInChI=1S/C34H63NO4/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-32(34(39)35(28-30-36)29-31-37)33(38)27-25-23-21-18-12-10-8-6-4-2/h11,13,15-16,32,36-37H,3-10,12,14,17-31H2,1-2H3
InChIKeyYKZKJTKQOGUCTC-UHFFFAOYSA-N
XLogP8.33
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.88
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-dodecanoyl-N,N-bis(2-hydroxyethyl)octadeca-9,12-dienamide?
The IUPAC name of 2-dodecanoyl-N,N-bis(2-hydroxyethyl)octadeca-9,12-dienamide (CID 54513795) is 2-dodecanoyl-N,N-bis(2-hydroxyethyl)octadeca-9,12-dienamide.
What is the SMILES notation for 2-dodecanoyl-N,N-bis(2-hydroxyethyl)octadeca-9,12-dienamide?
The canonical SMILES for 2-dodecanoyl-N,N-bis(2-hydroxyethyl)octadeca-9,12-dienamide is CCCCCC=CCC=CCCCCCCC(C(=O)CCCCCCCCCCC)C(=O)N(CCO)CCO.
What is the InChIKey of 2-dodecanoyl-N,N-bis(2-hydroxyethyl)octadeca-9,12-dienamide?
The InChIKey is YKZKJTKQOGUCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63NO4/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-32(34(39)35(28-30-36)29-31-37)33(38)27-25-23-21-18-12-10-8-6-4-2/h11,13,15-16,32,36-37H,3-10,12,14,17-31H2,1-2H3.
What are the key properties of 2-dodecanoyl-N,N-bis(2-hydroxyethyl)octadeca-9,12-dienamide?
2-dodecanoyl-N,N-bis(2-hydroxyethyl)octadeca-9,12-dienamide has a molecular weight of 549.88 g/mol, XLogP of 8.33, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecanoyl-N,N-bis(2-hydroxyethyl)octadeca-9,12-dienamide is sourced from PubChem (CID 54513795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).