N-[(E,2S,3R)-3-fluoro-1-hydroxydodec-4-en-2-yl]hexanamide

C18H34FNO2 — CID 10313632

IUPACN-[(E,2S,3R)-3-fluoro-1-hydroxydodec-4-en-2-yl]hexanamide
SMILESCCCCCCC/C=C/[C@@H](F)[C@H](CO)NC(=O)CCCCC
InChIInChI=1S/C18H34FNO2/c1-3-5-7-8-9-10-12-13-16(19)17(15-21)20-18(22)14-11-6-4-2/h12-13,16-17,21H,3-11,14-15H2,1-2H3,(H,20,22)/b13-12+/t16-,17+/m1/s1
InChIKeyMTHULKGLWWMNNJ-DCVVVBLRSA-N
MW315.47 g/mol
LogP4.30
Rot. Bonds14

About N-[(E,2S,3R)-3-fluoro-1-hydroxydodec-4-en-2-yl]hexanamide

N-[(E,2S,3R)-3-fluoro-1-hydroxydodec-4-en-2-yl]hexanamide (PubChem CID 10313632) has the molecular formula C18H34FNO2 and a molecular weight of 315.47 g/mol. Its IUPAC name is N-[(E,2S,3R)-3-fluoro-1-hydroxydodec-4-en-2-yl]hexanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-3-fluoro-1-hydroxydodec-4-en-2-yl]hexanamide
PubChem CID10313632
Molecular FormulaC18H34FNO2
Molecular Weight315.47 g/mol
Exact Mass315.26
IUPAC NameN-[(E,2S,3R)-3-fluoro-1-hydroxydodec-4-en-2-yl]hexanamide
SMILESCCCCCCC/C=C/[C@@H](F)[C@H](CO)NC(=O)CCCCC
InChIInChI=1S/C18H34FNO2/c1-3-5-7-8-9-10-12-13-16(19)17(15-21)20-18(22)14-11-6-4-2/h12-13,16-17,21H,3-11,14-15H2,1-2H3,(H,20,22)/b13-12+/t16-,17+/m1/s1
InChIKeyMTHULKGLWWMNNJ-DCVVVBLRSA-N
XLogP4.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 54.30
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

N-[(E,2R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide
CID 130252091
N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]heptacosanamide
CID 138262706
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide
CID 138264538
N-[(E,2S,3R)-1,3-dihydroxynonadec-4-en-2-yl]nonadecanamide
CID 134719158
N-(1,3-dihydroxyoctadec-4-en-2-yl)decanamide
CID 78399792
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]hentriacontanamide
CID 138158671
N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]nonadecanamide
CID 138235883
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]nonanamide
CID 162698850
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide
CID 138281491
N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
CID 134784421
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide
CID 138297744
N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotriacontanamide
CID 138274464

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-3-fluoro-1-hydroxydodec-4-en-2-yl]hexanamide?
The IUPAC name of N-[(E,2S,3R)-3-fluoro-1-hydroxydodec-4-en-2-yl]hexanamide (CID 10313632) is N-[(E,2S,3R)-3-fluoro-1-hydroxydodec-4-en-2-yl]hexanamide.
What is the SMILES notation for N-[(E,2S,3R)-3-fluoro-1-hydroxydodec-4-en-2-yl]hexanamide?
The canonical SMILES for N-[(E,2S,3R)-3-fluoro-1-hydroxydodec-4-en-2-yl]hexanamide is CCCCCCC/C=C/[C@@H](F)[C@H](CO)NC(=O)CCCCC.
What is the InChIKey of N-[(E,2S,3R)-3-fluoro-1-hydroxydodec-4-en-2-yl]hexanamide?
The InChIKey is MTHULKGLWWMNNJ-DCVVVBLRSA-N. The full InChI is InChI=1S/C18H34FNO2/c1-3-5-7-8-9-10-12-13-16(19)17(15-21)20-18(22)14-11-6-4-2/h12-13,16-17,21H,3-11,14-15H2,1-2H3,(H,20,22)/b13-12+/t16-,17+/m1/s1.
What are the key properties of N-[(E,2S,3R)-3-fluoro-1-hydroxydodec-4-en-2-yl]hexanamide?
N-[(E,2S,3R)-3-fluoro-1-hydroxydodec-4-en-2-yl]hexanamide has a molecular weight of 315.47 g/mol, XLogP of 4.30, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-3-fluoro-1-hydroxydodec-4-en-2-yl]hexanamide is sourced from PubChem (CID 10313632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).