[(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate

C20H37NO3 — CID 10807027

IUPAC[(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate
SMILESC=CCCCCCCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O
InChIInChI=1S/C20H37NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(24-19(4)23)17(2)21-18(3)22/h5,17,20H,1,6-16H2,2-4H3,(H,21,22)/t17-,20+/m0/s1
InChIKeyPEBBXNXPEPIZPU-FXAWDEMLSA-N
MW339.52 g/mol
LogP4.92
Rot. Bonds15

About [(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate

[(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate (PubChem CID 10807027) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is [(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate
PubChem CID10807027
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name[(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate
SMILESC=CCCCCCCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O
InChIInChI=1S/C20H37NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(24-19(4)23)17(2)21-18(3)22/h5,17,20H,1,6-16H2,2-4H3,(H,21,22)/t17-,20+/m0/s1
InChIKeyPEBBXNXPEPIZPU-FXAWDEMLSA-N
XLogP4.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
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

2-acetamidohexadeca-11,15-dien-3-yl acetate
CID 85194795
(2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl) acetate
CID 15625337
[(15R,16R)-16-acetamido-15-acetyloxyheptadecyl] acetate
CID 24762585
nonacosa-1,28-dien-15-yl acetate
CID 101064980
1-acetyloxyhex-5-enyl acetate
CID 15000176
non-8-en-2-ylcarbamic acid
CID 175945835
methyl (2R)-2-methylnon-8-enoate
CID 58289580
3-oxo-3-undec-10-en-2-yloxypropanoic acid
CID 54309534
methyl 3-methyltetradec-13-enoate
CID 22752955
methyl (3R)-3-methyltridec-12-enoate
CID 52912715
(2-acetamido-1-hydroxyoctadecan-3-yl) acetate
CID 74051984
(2R)-2-methylnon-8-enoic acid
CID 129385535

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate?
The IUPAC name of [(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate (CID 10807027) is [(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate.
What is the SMILES notation for [(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate?
The canonical SMILES for [(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate is C=CCCCCCCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O.
What is the InChIKey of [(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate?
The InChIKey is PEBBXNXPEPIZPU-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H37NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(24-19(4)23)17(2)21-18(3)22/h5,17,20H,1,6-16H2,2-4H3,(H,21,22)/t17-,20+/m0/s1.
What are the key properties of [(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate?
[(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate has a molecular weight of 339.52 g/mol, XLogP of 4.92, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate is sourced from PubChem (CID 10807027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).