(Z)-N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]hexadec-9-enamide

C34H65NO3 — CID 162422435

IUPAC(Z)-N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]hexadec-9-enamide
SMILESCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,32,36H,3-13,15,17-31H2,1-2H3,(H,35,38)/b16-14-/t32-/m0/s1
InChIKeyZUTNFFQGTRZIQE-ZMHHRVERSA-N
MW535.90 g/mol
LogP9.77
Rot. Bonds30

About (Z)-N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]hexadec-9-enamide

(Z)-N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]hexadec-9-enamide (PubChem CID 162422435) has the molecular formula C34H65NO3 and a molecular weight of 535.90 g/mol. Its IUPAC name is (Z)-N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]hexadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]hexadec-9-enamide
PubChem CID162422435
Molecular FormulaC34H65NO3
Molecular Weight535.90 g/mol
Exact Mass535.50
IUPAC Name(Z)-N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]hexadec-9-enamide
SMILESCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,32,36H,3-13,15,17-31H2,1-2H3,(H,35,38)/b16-14-/t32-/m0/s1
InChIKeyZUTNFFQGTRZIQE-ZMHHRVERSA-N
XLogP9.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.90
LogP ≤ 59.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (Z)-N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]hexadec-9-enamide?
The IUPAC name of (Z)-N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]hexadec-9-enamide (CID 162422435) is (Z)-N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]hexadec-9-enamide.
What is the SMILES notation for (Z)-N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]hexadec-9-enamide?
The canonical SMILES for (Z)-N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]hexadec-9-enamide is CCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]hexadec-9-enamide?
The InChIKey is ZUTNFFQGTRZIQE-ZMHHRVERSA-N. The full InChI is InChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,32,36H,3-13,15,17-31H2,1-2H3,(H,35,38)/b16-14-/t32-/m0/s1.
What are the key properties of (Z)-N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]hexadec-9-enamide?
(Z)-N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]hexadec-9-enamide has a molecular weight of 535.90 g/mol, XLogP of 9.77, 30 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]hexadec-9-enamide is sourced from PubChem (CID 162422435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).