(Z,12R)-N-ethylidene-12-hydroxyoctadec-9-enamide

C20H37NO2 — CID 175558515

IUPAC(Z,12R)-N-ethylidene-12-hydroxyoctadec-9-enamide
SMILESC/C=N/C(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C20H37NO2/c1-3-5-6-13-16-19(22)17-14-11-9-7-8-10-12-15-18-20(23)21-4-2/h4,11,14,19,22H,3,5-10,12-13,15-18H2,1-2H3/b14-11-,21-4+/t19-/m1/s1
InChIKeyCKGXLBNSPPFAFH-WPVJDTNCSA-N
MW323.52 g/mol
LogP5.61
Rot. Bonds15

About (Z,12R)-N-ethylidene-12-hydroxyoctadec-9-enamide

(Z,12R)-N-ethylidene-12-hydroxyoctadec-9-enamide (PubChem CID 175558515) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is (Z,12R)-N-ethylidene-12-hydroxyoctadec-9-enamide.

Molecular Properties

Compound Name(Z,12R)-N-ethylidene-12-hydroxyoctadec-9-enamide
PubChem CID175558515
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Name(Z,12R)-N-ethylidene-12-hydroxyoctadec-9-enamide
SMILESC/C=N/C(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C20H37NO2/c1-3-5-6-13-16-19(22)17-14-11-9-7-8-10-12-15-18-20(23)21-4-2/h4,11,14,19,22H,3,5-10,12-13,15-18H2,1-2H3/b14-11-,21-4+/t19-/m1/s1
InChIKeyCKGXLBNSPPFAFH-WPVJDTNCSA-N
XLogP5.61
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.52
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,12R)-N-ethylidene-12-hydroxyoctadec-9-enamide?
The IUPAC name of (Z,12R)-N-ethylidene-12-hydroxyoctadec-9-enamide (CID 175558515) is (Z,12R)-N-ethylidene-12-hydroxyoctadec-9-enamide.
What is the SMILES notation for (Z,12R)-N-ethylidene-12-hydroxyoctadec-9-enamide?
The canonical SMILES for (Z,12R)-N-ethylidene-12-hydroxyoctadec-9-enamide is C/C=N/C(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC.
What is the InChIKey of (Z,12R)-N-ethylidene-12-hydroxyoctadec-9-enamide?
The InChIKey is CKGXLBNSPPFAFH-WPVJDTNCSA-N. The full InChI is InChI=1S/C20H37NO2/c1-3-5-6-13-16-19(22)17-14-11-9-7-8-10-12-15-18-20(23)21-4-2/h4,11,14,19,22H,3,5-10,12-13,15-18H2,1-2H3/b14-11-,21-4+/t19-/m1/s1.
What are the key properties of (Z,12R)-N-ethylidene-12-hydroxyoctadec-9-enamide?
(Z,12R)-N-ethylidene-12-hydroxyoctadec-9-enamide has a molecular weight of 323.52 g/mol, XLogP of 5.61, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,12R)-N-ethylidene-12-hydroxyoctadec-9-enamide is sourced from PubChem (CID 175558515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).