N-[(Z,2S)-2-hydroxyheptadec-3-enyl]hexadecanamide

C33H65NO2 — CID 172946526

IUPACN-[(Z,2S)-2-hydroxyheptadec-3-enyl]hexadecanamide
SMILESCCCCCCCCCCCCC/C=C\[C@H](O)CNC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C33H65NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(35)31-34-33(36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32,35H,3-26,28,30-31H2,1-2H3,(H,34,36)/b29-27-/t32-/m0/s1
InChIKeyRMAWKILAWRQSBQ-XOSQJUBISA-N
MW507.89 g/mol
LogP10.20
Rot. Bonds29

About N-[(Z,2S)-2-hydroxyheptadec-3-enyl]hexadecanamide

N-[(Z,2S)-2-hydroxyheptadec-3-enyl]hexadecanamide (PubChem CID 172946526) has the molecular formula C33H65NO2 and a molecular weight of 507.89 g/mol. Its IUPAC name is N-[(Z,2S)-2-hydroxyheptadec-3-enyl]hexadecanamide.

Molecular Properties

Compound NameN-[(Z,2S)-2-hydroxyheptadec-3-enyl]hexadecanamide
PubChem CID172946526
Molecular FormulaC33H65NO2
Molecular Weight507.89 g/mol
Exact Mass507.50
IUPAC NameN-[(Z,2S)-2-hydroxyheptadec-3-enyl]hexadecanamide
SMILESCCCCCCCCCCCCC/C=C\[C@H](O)CNC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C33H65NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(35)31-34-33(36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32,35H,3-26,28,30-31H2,1-2H3,(H,34,36)/b29-27-/t32-/m0/s1
InChIKeyRMAWKILAWRQSBQ-XOSQJUBISA-N
XLogP10.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.89
LogP ≤ 510.20
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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Related Compounds

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(Z)-N-[(3R)-3-amino-4-hydroxy-2-methylbutyl]octadec-9-enamide
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Frequently Asked Questions

What is the IUPAC name of N-[(Z,2S)-2-hydroxyheptadec-3-enyl]hexadecanamide?
The IUPAC name of N-[(Z,2S)-2-hydroxyheptadec-3-enyl]hexadecanamide (CID 172946526) is N-[(Z,2S)-2-hydroxyheptadec-3-enyl]hexadecanamide.
What is the SMILES notation for N-[(Z,2S)-2-hydroxyheptadec-3-enyl]hexadecanamide?
The canonical SMILES for N-[(Z,2S)-2-hydroxyheptadec-3-enyl]hexadecanamide is CCCCCCCCCCCCC/C=C\[C@H](O)CNC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(Z,2S)-2-hydroxyheptadec-3-enyl]hexadecanamide?
The InChIKey is RMAWKILAWRQSBQ-XOSQJUBISA-N. The full InChI is InChI=1S/C33H65NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(35)31-34-33(36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32,35H,3-26,28,30-31H2,1-2H3,(H,34,36)/b29-27-/t32-/m0/s1.
What are the key properties of N-[(Z,2S)-2-hydroxyheptadec-3-enyl]hexadecanamide?
N-[(Z,2S)-2-hydroxyheptadec-3-enyl]hexadecanamide has a molecular weight of 507.89 g/mol, XLogP of 10.20, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,2S)-2-hydroxyheptadec-3-enyl]hexadecanamide is sourced from PubChem (CID 172946526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).