(12E,14Z)-N-(1,5-dihydroxy-4-methyloctadecan-3-yl)icosa-12,14-dienamide

C39H75NO3 — CID 59614904

IUPAC(12E,14Z)-N-(1,5-dihydroxy-4-methyloctadecan-3-yl)icosa-12,14-dienamide
SMILESCCCCC/C=C\C=C\CCCCCCCCCCC(=O)NC(CCO)C(C)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C39H75NO3/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-33-39(43)40-37(34-35-41)36(3)38(42)32-30-28-26-24-22-15-13-11-9-7-5-2/h12,14,16-17,36-38,41-42H,4-11,13,15,18-35H2,1-3H3,(H,40,43)/b14-12-,17-16+
InChIKeyDUYSUESICJGUSK-BJJUBUTDSA-N
MW606.03 g/mol
LogP11.15
Rot. Bonds33

About (12E,14Z)-N-(1,5-dihydroxy-4-methyloctadecan-3-yl)icosa-12,14-dienamide

(12E,14Z)-N-(1,5-dihydroxy-4-methyloctadecan-3-yl)icosa-12,14-dienamide (PubChem CID 59614904) has the molecular formula C39H75NO3 and a molecular weight of 606.03 g/mol. Its IUPAC name is (12E,14Z)-N-(1,5-dihydroxy-4-methyloctadecan-3-yl)icosa-12,14-dienamide.

Molecular Properties

Compound Name(12E,14Z)-N-(1,5-dihydroxy-4-methyloctadecan-3-yl)icosa-12,14-dienamide
PubChem CID59614904
Molecular FormulaC39H75NO3
Molecular Weight606.03 g/mol
Exact Mass605.57
IUPAC Name(12E,14Z)-N-(1,5-dihydroxy-4-methyloctadecan-3-yl)icosa-12,14-dienamide
SMILESCCCCC/C=C\C=C\CCCCCCCCCCC(=O)NC(CCO)C(C)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C39H75NO3/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-33-39(43)40-37(34-35-41)36(3)38(42)32-30-28-26-24-22-15-13-11-9-7-5-2/h12,14,16-17,36-38,41-42H,4-11,13,15,18-35H2,1-3H3,(H,40,43)/b14-12-,17-16+
InChIKeyDUYSUESICJGUSK-BJJUBUTDSA-N
XLogP11.15
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.03
LogP ≤ 511.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (12E,14Z)-N-(1,5-dihydroxy-4-methyloctadecan-3-yl)icosa-12,14-dienamide?
The IUPAC name of (12E,14Z)-N-(1,5-dihydroxy-4-methyloctadecan-3-yl)icosa-12,14-dienamide (CID 59614904) is (12E,14Z)-N-(1,5-dihydroxy-4-methyloctadecan-3-yl)icosa-12,14-dienamide.
What is the SMILES notation for (12E,14Z)-N-(1,5-dihydroxy-4-methyloctadecan-3-yl)icosa-12,14-dienamide?
The canonical SMILES for (12E,14Z)-N-(1,5-dihydroxy-4-methyloctadecan-3-yl)icosa-12,14-dienamide is CCCCC/C=C\C=C\CCCCCCCCCCC(=O)NC(CCO)C(C)C(O)CCCCCCCCCCCCC.
What is the InChIKey of (12E,14Z)-N-(1,5-dihydroxy-4-methyloctadecan-3-yl)icosa-12,14-dienamide?
The InChIKey is DUYSUESICJGUSK-BJJUBUTDSA-N. The full InChI is InChI=1S/C39H75NO3/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-33-39(43)40-37(34-35-41)36(3)38(42)32-30-28-26-24-22-15-13-11-9-7-5-2/h12,14,16-17,36-38,41-42H,4-11,13,15,18-35H2,1-3H3,(H,40,43)/b14-12-,17-16+.
What are the key properties of (12E,14Z)-N-(1,5-dihydroxy-4-methyloctadecan-3-yl)icosa-12,14-dienamide?
(12E,14Z)-N-(1,5-dihydroxy-4-methyloctadecan-3-yl)icosa-12,14-dienamide has a molecular weight of 606.03 g/mol, XLogP of 11.15, 33 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12E,14Z)-N-(1,5-dihydroxy-4-methyloctadecan-3-yl)icosa-12,14-dienamide is sourced from PubChem (CID 59614904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).