[(2R,3S,5E,9Z,12Z,15Z)-2-acetamidooctadeca-5,9,12,15-tetraen-3-yl] acetate

C22H35NO3 — CID 101236895

IUPAC[(2R,3S,5E,9Z,12Z,15Z)-2-acetamidooctadeca-5,9,12,15-tetraen-3-yl] acetate
SMILESCC/C=C\C/C=C\C/C=C\CC/C=C/C[C@H](OC(C)=O)[C@@H](C)NC(C)=O
InChIInChI=1S/C22H35NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26-21(4)25)19(2)23-20(3)24/h6-7,9-10,12-13,16-17,19,22H,5,8,11,14-15,18H2,1-4H3,(H,23,24)/b7-6-,10-9-,13-12-,17-16+/t19-,22+/m1/s1
InChIKeyTXJONNFBEAGDGK-ZFJPZKQUSA-N
MW361.53 g/mol
LogP5.03
Rot. Bonds13

About [(2R,3S,5E,9Z,12Z,15Z)-2-acetamidooctadeca-5,9,12,15-tetraen-3-yl] acetate

[(2R,3S,5E,9Z,12Z,15Z)-2-acetamidooctadeca-5,9,12,15-tetraen-3-yl] acetate (PubChem CID 101236895) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is [(2R,3S,5E,9Z,12Z,15Z)-2-acetamidooctadeca-5,9,12,15-tetraen-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5E,9Z,12Z,15Z)-2-acetamidooctadeca-5,9,12,15-tetraen-3-yl] acetate
PubChem CID101236895
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name[(2R,3S,5E,9Z,12Z,15Z)-2-acetamidooctadeca-5,9,12,15-tetraen-3-yl] acetate
SMILESCC/C=C\C/C=C\C/C=C\CC/C=C/C[C@H](OC(C)=O)[C@@H](C)NC(C)=O
InChIInChI=1S/C22H35NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26-21(4)25)19(2)23-20(3)24/h6-7,9-10,12-13,16-17,19,22H,5,8,11,14-15,18H2,1-4H3,(H,23,24)/b7-6-,10-9-,13-12-,17-16+/t19-,22+/m1/s1
InChIKeyTXJONNFBEAGDGK-ZFJPZKQUSA-N
XLogP5.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.03
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'}

Analyze [(2R,3S,5E,9Z,12Z,15Z)-2-acetamidooctadeca-5,9,12,15-tetraen-3-yl] acetate with MolForge

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Related Compounds

[(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate
CID 101356857
2-acetamidohexadeca-11,15-dien-3-yl acetate
CID 85194795
[(4Z,7Z)-trideca-4,7-dien-2-yl] acetate
CID 91749862
[(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate
CID 10807027
[(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-yl] acetate
CID 102043855
ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate
CID 72538088
ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate
CID 59187782
2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate
CID 140637121
N-[(E,2S,3R)-3-hydroxydec-5-en-2-yl]acetamide
CID 54753229
2-methylpropyl (4Z,7Z)-2-methyldeca-4,7-dienoate
CID 135224834
(2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl) acetate
CID 15625337
N-[(E,2S,3R)-3-hydroxynonadec-5-en-2-yl]acetamide
CID 54753225

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5E,9Z,12Z,15Z)-2-acetamidooctadeca-5,9,12,15-tetraen-3-yl] acetate?
The IUPAC name of [(2R,3S,5E,9Z,12Z,15Z)-2-acetamidooctadeca-5,9,12,15-tetraen-3-yl] acetate (CID 101236895) is [(2R,3S,5E,9Z,12Z,15Z)-2-acetamidooctadeca-5,9,12,15-tetraen-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5E,9Z,12Z,15Z)-2-acetamidooctadeca-5,9,12,15-tetraen-3-yl] acetate?
The canonical SMILES for [(2R,3S,5E,9Z,12Z,15Z)-2-acetamidooctadeca-5,9,12,15-tetraen-3-yl] acetate is CC/C=C\C/C=C\C/C=C\CC/C=C/C[C@H](OC(C)=O)[C@@H](C)NC(C)=O.
What is the InChIKey of [(2R,3S,5E,9Z,12Z,15Z)-2-acetamidooctadeca-5,9,12,15-tetraen-3-yl] acetate?
The InChIKey is TXJONNFBEAGDGK-ZFJPZKQUSA-N. The full InChI is InChI=1S/C22H35NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26-21(4)25)19(2)23-20(3)24/h6-7,9-10,12-13,16-17,19,22H,5,8,11,14-15,18H2,1-4H3,(H,23,24)/b7-6-,10-9-,13-12-,17-16+/t19-,22+/m1/s1.
What are the key properties of [(2R,3S,5E,9Z,12Z,15Z)-2-acetamidooctadeca-5,9,12,15-tetraen-3-yl] acetate?
[(2R,3S,5E,9Z,12Z,15Z)-2-acetamidooctadeca-5,9,12,15-tetraen-3-yl] acetate has a molecular weight of 361.53 g/mol, XLogP of 5.03, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5E,9Z,12Z,15Z)-2-acetamidooctadeca-5,9,12,15-tetraen-3-yl] acetate is sourced from PubChem (CID 101236895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).