(E)-N-[(2R,3R)-1-hydroxy-3-methyloctadecan-2-yl]octadec-9-enamide

C37H73NO2 — CID 155407157

IUPAC(E)-N-[(2R,3R)-1-hydroxy-3-methyloctadecan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](CO)[C@H](C)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H73NO2/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-37(40)38-36(34-39)35(3)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h18-19,35-36,39H,4-17,20-34H2,1-3H3,(H,38,40)/b19-18+/t35-,36+/m1/s1
InChIKeyJQZDWGPNGAAXKR-CDZMJIFSSA-N
MW564.00 g/mol
LogP11.62
Rot. Bonds32

About (E)-N-[(2R,3R)-1-hydroxy-3-methyloctadecan-2-yl]octadec-9-enamide

(E)-N-[(2R,3R)-1-hydroxy-3-methyloctadecan-2-yl]octadec-9-enamide (PubChem CID 155407157) has the molecular formula C37H73NO2 and a molecular weight of 564.00 g/mol. Its IUPAC name is (E)-N-[(2R,3R)-1-hydroxy-3-methyloctadecan-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(E)-N-[(2R,3R)-1-hydroxy-3-methyloctadecan-2-yl]octadec-9-enamide
PubChem CID155407157
Molecular FormulaC37H73NO2
Molecular Weight564.00 g/mol
Exact Mass563.56
IUPAC Name(E)-N-[(2R,3R)-1-hydroxy-3-methyloctadecan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](CO)[C@H](C)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H73NO2/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-37(40)38-36(34-39)35(3)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h18-19,35-36,39H,4-17,20-34H2,1-3H3,(H,38,40)/b19-18+/t35-,36+/m1/s1
InChIKeyJQZDWGPNGAAXKR-CDZMJIFSSA-N
XLogP11.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.00
LogP ≤ 511.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2R,3R)-1-hydroxy-3-methyloctadecan-2-yl]octadec-9-enamide?
The IUPAC name of (E)-N-[(2R,3R)-1-hydroxy-3-methyloctadecan-2-yl]octadec-9-enamide (CID 155407157) is (E)-N-[(2R,3R)-1-hydroxy-3-methyloctadecan-2-yl]octadec-9-enamide.
What is the SMILES notation for (E)-N-[(2R,3R)-1-hydroxy-3-methyloctadecan-2-yl]octadec-9-enamide?
The canonical SMILES for (E)-N-[(2R,3R)-1-hydroxy-3-methyloctadecan-2-yl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](CO)[C@H](C)CCCCCCCCCCCCCCC.
What is the InChIKey of (E)-N-[(2R,3R)-1-hydroxy-3-methyloctadecan-2-yl]octadec-9-enamide?
The InChIKey is JQZDWGPNGAAXKR-CDZMJIFSSA-N. The full InChI is InChI=1S/C37H73NO2/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-37(40)38-36(34-39)35(3)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h18-19,35-36,39H,4-17,20-34H2,1-3H3,(H,38,40)/b19-18+/t35-,36+/m1/s1.
What are the key properties of (E)-N-[(2R,3R)-1-hydroxy-3-methyloctadecan-2-yl]octadec-9-enamide?
(E)-N-[(2R,3R)-1-hydroxy-3-methyloctadecan-2-yl]octadec-9-enamide has a molecular weight of 564.00 g/mol, XLogP of 11.62, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2R,3R)-1-hydroxy-3-methyloctadecan-2-yl]octadec-9-enamide is sourced from PubChem (CID 155407157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).