[1-[[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-1-oxooctan-2-yl] acetate

C28H53NO5 — CID 154288709

IUPAC[1-[[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-1-oxooctan-2-yl] acetate
SMILESCCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO)NC(=O)C(CCCCCC)OC(C)=O
InChIInChI=1S/C28H53NO5/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-26(32)25(23-30)29-28(33)27(34-24(3)31)22-20-9-7-5-2/h19,21,25-27,30,32H,4-18,20,22-23H2,1-3H3,(H,29,33)/t25-,26+,27?/m0/s1
InChIKeyWQZIYXZBRXRUDB-AJRFNQODSA-N
MW483.73 g/mol
LogP5.98
Rot. Bonds23

About [1-[[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-1-oxooctan-2-yl] acetate

[1-[[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-1-oxooctan-2-yl] acetate (PubChem CID 154288709) has the molecular formula C28H53NO5 and a molecular weight of 483.73 g/mol. Its IUPAC name is [1-[[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-1-oxooctan-2-yl] acetate.

Molecular Properties

Compound Name[1-[[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-1-oxooctan-2-yl] acetate
PubChem CID154288709
Molecular FormulaC28H53NO5
Molecular Weight483.73 g/mol
Exact Mass483.39
IUPAC Name[1-[[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-1-oxooctan-2-yl] acetate
SMILESCCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO)NC(=O)C(CCCCCC)OC(C)=O
InChIInChI=1S/C28H53NO5/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-26(32)25(23-30)29-28(33)27(34-24(3)31)22-20-9-7-5-2/h19,21,25-27,30,32H,4-18,20,22-23H2,1-3H3,(H,29,33)/t25-,26+,27?/m0/s1
InChIKeyWQZIYXZBRXRUDB-AJRFNQODSA-N
XLogP5.98
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.73
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide
CID 73178599
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]-2-hydroxyhenicosanamide
CID 138191878
N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]-2-hydroxypentadecanamide
CID 138161293
N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxydotetracontanamide
CID 138123356
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide
CID 138171977
N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide
CID 138179733
N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]-2-hydroxyoctacosanamide
CID 138223988
N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide
CID 138263978
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxydotetracontanamide
CID 138146191
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide
CID 138304269
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxyheptacosanamide
CID 138300247
N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxytetracontanamide
CID 138208098

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-1-oxooctan-2-yl] acetate?
The IUPAC name of [1-[[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-1-oxooctan-2-yl] acetate (CID 154288709) is [1-[[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-1-oxooctan-2-yl] acetate.
What is the SMILES notation for [1-[[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-1-oxooctan-2-yl] acetate?
The canonical SMILES for [1-[[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-1-oxooctan-2-yl] acetate is CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO)NC(=O)C(CCCCCC)OC(C)=O.
What is the InChIKey of [1-[[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-1-oxooctan-2-yl] acetate?
The InChIKey is WQZIYXZBRXRUDB-AJRFNQODSA-N. The full InChI is InChI=1S/C28H53NO5/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-26(32)25(23-30)29-28(33)27(34-24(3)31)22-20-9-7-5-2/h19,21,25-27,30,32H,4-18,20,22-23H2,1-3H3,(H,29,33)/t25-,26+,27?/m0/s1.
What are the key properties of [1-[[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-1-oxooctan-2-yl] acetate?
[1-[[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-1-oxooctan-2-yl] acetate has a molecular weight of 483.73 g/mol, XLogP of 5.98, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-1-oxooctan-2-yl] acetate is sourced from PubChem (CID 154288709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).