[(Z,2R,3R)-2-acetamido-3-acetyloxytetradec-7-enyl] acetate

C20H35NO5 — CID 10642857

IUPAC[(Z,2R,3R)-2-acetamido-3-acetyloxytetradec-7-enyl] acetate
SMILESCCCCCC/C=C\CCC[C@@H](OC(C)=O)[C@@H](COC(C)=O)NC(C)=O
InChIInChI=1S/C20H35NO5/c1-5-6-7-8-9-10-11-12-13-14-20(26-18(4)24)19(21-16(2)22)15-25-17(3)23/h10-11,19-20H,5-9,12-15H2,1-4H3,(H,21,22)/b11-10-/t19-,20-/m1/s1
InChIKeyGYDLFIIEGSZHLA-RAKWIPDMSA-N
MW369.50 g/mol
LogP3.68
Rot. Bonds14

About [(Z,2R,3R)-2-acetamido-3-acetyloxytetradec-7-enyl] acetate

[(Z,2R,3R)-2-acetamido-3-acetyloxytetradec-7-enyl] acetate (PubChem CID 10642857) has the molecular formula C20H35NO5 and a molecular weight of 369.50 g/mol. Its IUPAC name is [(Z,2R,3R)-2-acetamido-3-acetyloxytetradec-7-enyl] acetate.

Molecular Properties

Compound Name[(Z,2R,3R)-2-acetamido-3-acetyloxytetradec-7-enyl] acetate
PubChem CID10642857
Molecular FormulaC20H35NO5
Molecular Weight369.50 g/mol
Exact Mass369.25
IUPAC Name[(Z,2R,3R)-2-acetamido-3-acetyloxytetradec-7-enyl] acetate
SMILESCCCCCC/C=C\CCC[C@@H](OC(C)=O)[C@@H](COC(C)=O)NC(C)=O
InChIInChI=1S/C20H35NO5/c1-5-6-7-8-9-10-11-12-13-14-20(26-18(4)24)19(21-16(2)22)15-25-17(3)23/h10-11,19-20H,5-9,12-15H2,1-4H3,(H,21,22)/b11-10-/t19-,20-/m1/s1
InChIKeyGYDLFIIEGSZHLA-RAKWIPDMSA-N
XLogP3.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[1-methoxy-3-(octanoylamino)propan-2-yl] (Z)-octadec-9-enoate
CID 71458950
Diacetyl Halaminol A
CID 10968962
[(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadec-9-enyl] acetate
CID 11488575
Triacetylsphingosine
CID 9888664
[(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,10Z,13Z,16Z,19Z,21E,25Z,28S,29R)-2,29-diacetamido-23,28-diacetyloxytriaconta-10,13,16,19,21,25-hexaen-3-yl] acetate
CID 177371029
[(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate
CID 13395628
ceramide E(C30:0)OdS(C18:0)
CID 138319318
omega-linoleoyloxy-Cer(d16:0/33:0)
CID 171120750
omega-linoleoyloxy-Cer(d16:0/34:0)
CID 171120751
omega-linoleoyloxy-Cer(d17:0/32:0)
CID 171120756
omega-linoleoyloxy-Cer(d17:0/33:0)
CID 171120757

Frequently Asked Questions

What is the IUPAC name of [(Z,2R,3R)-2-acetamido-3-acetyloxytetradec-7-enyl] acetate?
The IUPAC name of [(Z,2R,3R)-2-acetamido-3-acetyloxytetradec-7-enyl] acetate (CID 10642857) is [(Z,2R,3R)-2-acetamido-3-acetyloxytetradec-7-enyl] acetate.
What is the SMILES notation for [(Z,2R,3R)-2-acetamido-3-acetyloxytetradec-7-enyl] acetate?
The canonical SMILES for [(Z,2R,3R)-2-acetamido-3-acetyloxytetradec-7-enyl] acetate is CCCCCC/C=C\CCC[C@@H](OC(C)=O)[C@@H](COC(C)=O)NC(C)=O.
What is the InChIKey of [(Z,2R,3R)-2-acetamido-3-acetyloxytetradec-7-enyl] acetate?
The InChIKey is GYDLFIIEGSZHLA-RAKWIPDMSA-N. The full InChI is InChI=1S/C20H35NO5/c1-5-6-7-8-9-10-11-12-13-14-20(26-18(4)24)19(21-16(2)22)15-25-17(3)23/h10-11,19-20H,5-9,12-15H2,1-4H3,(H,21,22)/b11-10-/t19-,20-/m1/s1.
What are the key properties of [(Z,2R,3R)-2-acetamido-3-acetyloxytetradec-7-enyl] acetate?
[(Z,2R,3R)-2-acetamido-3-acetyloxytetradec-7-enyl] acetate has a molecular weight of 369.50 g/mol, XLogP of 3.68, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R,3R)-2-acetamido-3-acetyloxytetradec-7-enyl] acetate is sourced from PubChem (CID 10642857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).