2-acetamidohexadec-15-en-3-yl acetate

C20H37NO3 — CID 85274427

IUPAC2-acetamidohexadec-15-en-3-yl acetate
SMILESC=CCCCCCCCCCCCC(OC(C)=O)C(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)
InChIKeyPEBBXNXPEPIZPU-UHFFFAOYSA-N
MW339.52 g/mol
LogP4.92
Rot. Bonds15

About 2-acetamidohexadec-15-en-3-yl acetate

2-acetamidohexadec-15-en-3-yl acetate (PubChem CID 85274427) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is 2-acetamidohexadec-15-en-3-yl acetate.

Molecular Properties

Compound Name2-acetamidohexadec-15-en-3-yl acetate
PubChem CID85274427
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name2-acetamidohexadec-15-en-3-yl acetate
SMILESC=CCCCCCCCCCCCC(OC(C)=O)C(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)
InChIKeyPEBBXNXPEPIZPU-UHFFFAOYSA-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

Diacetyl Halaminol A
CID 10968962
[(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadec-9-enyl] acetate
CID 11488575
[(2S,3S)-2-acetamidotetradecan-3-yl] acetate
CID 90683235
Halaminol A acetamide
CID 10858535
[(2R,3S,10Z,13Z,16Z,19Z,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-hexaen-3-yl] acetate
CID 44570363
[(2R,3S)-2-acetamidododecan-3-yl] acetate
CID 101464716
N-(1-Octadecyloxymethyl-pent-4-enyl)-acetamide
CID 44280821
2-fluoro-N-[(3R,4S)-4-methoxydec-1-en-3-yl]acetamide
CID 164672156
Ethyl (2S)-2-acetamidonon-8-enoate
CID 53993646
[(Z,2S,3R)-2-acetamidohexadec-11-en-3-yl] acetate
CID 10735860
[(Z,2S,3R)-2-acetamidohexadec-9-en-3-yl] acetate
CID 10854594
[(2S,3R,6Z,9Z,12Z,15Z)-2-acetamidooctadeca-6,9,12,15-tetraen-3-yl] acetate
CID 21637947

Frequently Asked Questions

What is the IUPAC name of 2-acetamidohexadec-15-en-3-yl acetate?
The IUPAC name of 2-acetamidohexadec-15-en-3-yl acetate (CID 85274427) is 2-acetamidohexadec-15-en-3-yl acetate.
What is the SMILES notation for 2-acetamidohexadec-15-en-3-yl acetate?
The canonical SMILES for 2-acetamidohexadec-15-en-3-yl acetate is C=CCCCCCCCCCCCC(OC(C)=O)C(C)NC(C)=O.
What is the InChIKey of 2-acetamidohexadec-15-en-3-yl acetate?
The InChIKey is PEBBXNXPEPIZPU-UHFFFAOYSA-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).
What are the key properties of 2-acetamidohexadec-15-en-3-yl acetate?
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 2-acetamidohexadec-15-en-3-yl acetate is sourced from PubChem (CID 85274427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).