N-[(E,2S,3S)-1-hydroxy-3-methoxyoctadec-4-en-2-yl]acetamide

C21H41NO3 — CID 121391958

IUPACN-[(E,2S,3S)-1-hydroxy-3-methoxyoctadec-4-en-2-yl]acetamide
SMILESCCCCCCCCCCCCC/C=C/[C@H](OC)[C@H](CO)NC(C)=O
InChIInChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25-3)20(18-23)22-19(2)24/h16-17,20-21,23H,4-15,18H2,1-3H3,(H,22,24)/b17-16+/t20-,21-/m0/s1
InChIKeyKSYVVLWICJZZAM-HNNKUNPJSA-N
MW355.56 g/mol
LogP4.76
Rot. Bonds17

About N-[(E,2S,3S)-1-hydroxy-3-methoxyoctadec-4-en-2-yl]acetamide

N-[(E,2S,3S)-1-hydroxy-3-methoxyoctadec-4-en-2-yl]acetamide (PubChem CID 121391958) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is N-[(E,2S,3S)-1-hydroxy-3-methoxyoctadec-4-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E,2S,3S)-1-hydroxy-3-methoxyoctadec-4-en-2-yl]acetamide
PubChem CID121391958
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC NameN-[(E,2S,3S)-1-hydroxy-3-methoxyoctadec-4-en-2-yl]acetamide
SMILESCCCCCCCCCCCCC/C=C/[C@H](OC)[C@H](CO)NC(C)=O
InChIInChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25-3)20(18-23)22-19(2)24/h16-17,20-21,23H,4-15,18H2,1-3H3,(H,22,24)/b17-16+/t20-,21-/m0/s1
InChIKeyKSYVVLWICJZZAM-HNNKUNPJSA-N
XLogP4.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.56
LogP ≤ 54.76
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 N-[(E,2S,3S)-1-hydroxy-3-methoxyoctadec-4-en-2-yl]acetamide?
The IUPAC name of N-[(E,2S,3S)-1-hydroxy-3-methoxyoctadec-4-en-2-yl]acetamide (CID 121391958) is N-[(E,2S,3S)-1-hydroxy-3-methoxyoctadec-4-en-2-yl]acetamide.
What is the SMILES notation for N-[(E,2S,3S)-1-hydroxy-3-methoxyoctadec-4-en-2-yl]acetamide?
The canonical SMILES for N-[(E,2S,3S)-1-hydroxy-3-methoxyoctadec-4-en-2-yl]acetamide is CCCCCCCCCCCCC/C=C/[C@H](OC)[C@H](CO)NC(C)=O.
What is the InChIKey of N-[(E,2S,3S)-1-hydroxy-3-methoxyoctadec-4-en-2-yl]acetamide?
The InChIKey is KSYVVLWICJZZAM-HNNKUNPJSA-N. The full InChI is InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25-3)20(18-23)22-19(2)24/h16-17,20-21,23H,4-15,18H2,1-3H3,(H,22,24)/b17-16+/t20-,21-/m0/s1.
What are the key properties of N-[(E,2S,3S)-1-hydroxy-3-methoxyoctadec-4-en-2-yl]acetamide?
N-[(E,2S,3S)-1-hydroxy-3-methoxyoctadec-4-en-2-yl]acetamide has a molecular weight of 355.56 g/mol, XLogP of 4.76, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3S)-1-hydroxy-3-methoxyoctadec-4-en-2-yl]acetamide is sourced from PubChem (CID 121391958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).