[(2S,3R,11E)-2-acetamidohexadeca-11,15-dien-3-yl] acetate

C20H35NO3 — CID 10582586

IUPAC[(2S,3R,11E)-2-acetamidohexadeca-11,15-dien-3-yl] acetate
SMILESC=CCC/C=C/CCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O
InChIInChI=1S/C20H35NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(24-19(4)23)17(2)21-18(3)22/h5,8-9,17,20H,1,6-7,10-16H2,2-4H3,(H,21,22)/b9-8+/t17-,20+/m0/s1
InChIKeyCRMFIKHGVDDODO-QNICDLNXSA-N
MW337.50 g/mol
LogP4.70
Rot. Bonds14

About [(2S,3R,11E)-2-acetamidohexadeca-11,15-dien-3-yl] acetate

[(2S,3R,11E)-2-acetamidohexadeca-11,15-dien-3-yl] acetate (PubChem CID 10582586) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is [(2S,3R,11E)-2-acetamidohexadeca-11,15-dien-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,11E)-2-acetamidohexadeca-11,15-dien-3-yl] acetate
PubChem CID10582586
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name[(2S,3R,11E)-2-acetamidohexadeca-11,15-dien-3-yl] acetate
SMILESC=CCC/C=C/CCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O
InChIInChI=1S/C20H35NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(24-19(4)23)17(2)21-18(3)22/h5,8-9,17,20H,1,6-7,10-16H2,2-4H3,(H,21,22)/b9-8+/t17-,20+/m0/s1
InChIKeyCRMFIKHGVDDODO-QNICDLNXSA-N
XLogP4.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 54.70
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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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,11E)-2-acetamidohexadeca-11,15-dien-3-yl] acetate?
The IUPAC name of [(2S,3R,11E)-2-acetamidohexadeca-11,15-dien-3-yl] acetate (CID 10582586) is [(2S,3R,11E)-2-acetamidohexadeca-11,15-dien-3-yl] acetate.
What is the SMILES notation for [(2S,3R,11E)-2-acetamidohexadeca-11,15-dien-3-yl] acetate?
The canonical SMILES for [(2S,3R,11E)-2-acetamidohexadeca-11,15-dien-3-yl] acetate is C=CCC/C=C/CCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O.
What is the InChIKey of [(2S,3R,11E)-2-acetamidohexadeca-11,15-dien-3-yl] acetate?
The InChIKey is CRMFIKHGVDDODO-QNICDLNXSA-N. The full InChI is InChI=1S/C20H35NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(24-19(4)23)17(2)21-18(3)22/h5,8-9,17,20H,1,6-7,10-16H2,2-4H3,(H,21,22)/b9-8+/t17-,20+/m0/s1.
What are the key properties of [(2S,3R,11E)-2-acetamidohexadeca-11,15-dien-3-yl] acetate?
[(2S,3R,11E)-2-acetamidohexadeca-11,15-dien-3-yl] acetate has a molecular weight of 337.50 g/mol, XLogP of 4.70, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,11E)-2-acetamidohexadeca-11,15-dien-3-yl] acetate is sourced from PubChem (CID 10582586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).