[(2S,3S,5E,7E)-2-acetamidotetradeca-5,7-dien-3-yl] acetate

C18H31NO3 — CID 14235832

IUPAC[(2S,3S,5E,7E)-2-acetamidotetradeca-5,7-dien-3-yl] acetate
SMILESCCCCCC/C=C/C=C/C[C@H](OC(C)=O)[C@H](C)NC(C)=O
InChIInChI=1S/C18H31NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h10-13,15,18H,5-9,14H2,1-4H3,(H,19,20)/b11-10+,13-12+/t15-,18-/m0/s1
InChIKeyZWXSLXKTWCAPAN-JZJXUEMHSA-N
MW309.45 g/mol
LogP3.92
Rot. Bonds11

About [(2S,3S,5E,7E)-2-acetamidotetradeca-5,7-dien-3-yl] acetate

[(2S,3S,5E,7E)-2-acetamidotetradeca-5,7-dien-3-yl] acetate (PubChem CID 14235832) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is [(2S,3S,5E,7E)-2-acetamidotetradeca-5,7-dien-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,5E,7E)-2-acetamidotetradeca-5,7-dien-3-yl] acetate
PubChem CID14235832
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name[(2S,3S,5E,7E)-2-acetamidotetradeca-5,7-dien-3-yl] acetate
SMILESCCCCCC/C=C/C=C/C[C@H](OC(C)=O)[C@H](C)NC(C)=O
InChIInChI=1S/C18H31NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h10-13,15,18H,5-9,14H2,1-4H3,(H,19,20)/b11-10+,13-12+/t15-,18-/m0/s1
InChIKeyZWXSLXKTWCAPAN-JZJXUEMHSA-N
XLogP3.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(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
2-Acetamido-1,3-diacetoxy-4,8,10-octadecatriene
CID 129725879
[(2S,3R,7Z)-2-acetamidohexadeca-7,15-dien-3-yl] acetate
CID 10315030
[(2S,3R,11E)-2-acetamidohexadeca-11,15-dien-3-yl] acetate
CID 10582586
[(Z,2R,3R)-2-acetamido-3-acetyloxytetradec-7-enyl] acetate
CID 10642857
tert-butyl N-[(2R,3S,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate
CID 11013217
[(2S,3R,5E,7E)-2-acetamidotetradeca-5,7-dien-3-yl] acetate
CID 14235833
propan-2-yl (E)-2-(pentanoylamino)dec-3-enoate
CID 88467708
propan-2-yl (Z)-2-(pentanoylamino)dec-3-enoate
CID 88467747
[(E)-2-acetamidooctadec-4-enyl] acetate
CID 145097750

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5E,7E)-2-acetamidotetradeca-5,7-dien-3-yl] acetate?
The IUPAC name of [(2S,3S,5E,7E)-2-acetamidotetradeca-5,7-dien-3-yl] acetate (CID 14235832) is [(2S,3S,5E,7E)-2-acetamidotetradeca-5,7-dien-3-yl] acetate.
What is the SMILES notation for [(2S,3S,5E,7E)-2-acetamidotetradeca-5,7-dien-3-yl] acetate?
The canonical SMILES for [(2S,3S,5E,7E)-2-acetamidotetradeca-5,7-dien-3-yl] acetate is CCCCCC/C=C/C=C/C[C@H](OC(C)=O)[C@H](C)NC(C)=O.
What is the InChIKey of [(2S,3S,5E,7E)-2-acetamidotetradeca-5,7-dien-3-yl] acetate?
The InChIKey is ZWXSLXKTWCAPAN-JZJXUEMHSA-N. The full InChI is InChI=1S/C18H31NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h10-13,15,18H,5-9,14H2,1-4H3,(H,19,20)/b11-10+,13-12+/t15-,18-/m0/s1.
What are the key properties of [(2S,3S,5E,7E)-2-acetamidotetradeca-5,7-dien-3-yl] acetate?
[(2S,3S,5E,7E)-2-acetamidotetradeca-5,7-dien-3-yl] acetate has a molecular weight of 309.45 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5E,7E)-2-acetamidotetradeca-5,7-dien-3-yl] acetate is sourced from PubChem (CID 14235832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).