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

C18H35NO3 — CID 141483442

IUPACN-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide
SMILESCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)NC(C)=O
InChIInChI=1S/C18H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)17(15-20)19-16(2)21/h13-14,17-18,20,22H,3-12,15H2,1-2H3,(H,19,21)/b14-13+/t17-,18+/m1/s1
InChIKeyWCGRKWCZJCCFOR-JUWLWVHDSA-N
MW313.48 g/mol
LogP3.32
Rot. Bonds14

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

N-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide (PubChem CID 141483442) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is N-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide
PubChem CID141483442
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC NameN-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide
SMILESCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)NC(C)=O
InChIInChI=1S/C18H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)17(15-20)19-16(2)21/h13-14,17-18,20,22H,3-12,15H2,1-2H3,(H,19,21)/b14-13+/t17-,18+/m1/s1
InChIKeyWCGRKWCZJCCFOR-JUWLWVHDSA-N
XLogP3.32
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 53.32
H-Bond Donors ≤ 53
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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Related Compounds

N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10427441
N-[(Z,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10759678
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide
CID 138297744
N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotriacontanamide
CID 138274464
N-[(E)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
CID 138313880
N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide
CID 138300915
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosanamide
CID 59982723
N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide
CID 171405887
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]nonacosanamide
CID 138316257
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide
CID 138247219
N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]heptacosanamide
CID 138262706
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide
CID 138264538

Frequently Asked Questions

What is the IUPAC name of N-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide?
The IUPAC name of N-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide (CID 141483442) is N-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide.
What is the SMILES notation for N-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide?
The canonical SMILES for N-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide is CCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)NC(C)=O.
What is the InChIKey of N-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide?
The InChIKey is WCGRKWCZJCCFOR-JUWLWVHDSA-N. The full InChI is InChI=1S/C18H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)17(15-20)19-16(2)21/h13-14,17-18,20,22H,3-12,15H2,1-2H3,(H,19,21)/b14-13+/t17-,18+/m1/s1.
What are the key properties of N-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide?
N-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide has a molecular weight of 313.48 g/mol, XLogP of 3.32, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide is sourced from PubChem (CID 141483442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).