[(Z,2S,3R)-2-acetamidotetradec-5-en-3-yl] acetate

C18H33NO3 — CID 11023348

IUPAC[(Z,2S,3R)-2-acetamidotetradec-5-en-3-yl] acetate
SMILESCCCCCCCC/C=C\C[C@@H](OC(C)=O)[C@H](C)NC(C)=O
InChIInChI=1S/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h12-13,15,18H,5-11,14H2,1-4H3,(H,19,20)/b13-12-/t15-,18+/m0/s1
InChIKeyPRVBRHBWWSPESP-HMRVGZCKSA-N
MW311.47 g/mol
LogP4.14
Rot. Bonds12

About [(Z,2S,3R)-2-acetamidotetradec-5-en-3-yl] acetate

[(Z,2S,3R)-2-acetamidotetradec-5-en-3-yl] acetate (PubChem CID 11023348) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is [(Z,2S,3R)-2-acetamidotetradec-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(Z,2S,3R)-2-acetamidotetradec-5-en-3-yl] acetate
PubChem CID11023348
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name[(Z,2S,3R)-2-acetamidotetradec-5-en-3-yl] acetate
SMILESCCCCCCCC/C=C\C[C@@H](OC(C)=O)[C@H](C)NC(C)=O
InChIInChI=1S/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h12-13,15,18H,5-11,14H2,1-4H3,(H,19,20)/b13-12-/t15-,18+/m0/s1
InChIKeyPRVBRHBWWSPESP-HMRVGZCKSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.14
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 [(Z,2S,3R)-2-acetamidotetradec-5-en-3-yl] acetate?
The IUPAC name of [(Z,2S,3R)-2-acetamidotetradec-5-en-3-yl] acetate (CID 11023348) is [(Z,2S,3R)-2-acetamidotetradec-5-en-3-yl] acetate.
What is the SMILES notation for [(Z,2S,3R)-2-acetamidotetradec-5-en-3-yl] acetate?
The canonical SMILES for [(Z,2S,3R)-2-acetamidotetradec-5-en-3-yl] acetate is CCCCCCCC/C=C\C[C@@H](OC(C)=O)[C@H](C)NC(C)=O.
What is the InChIKey of [(Z,2S,3R)-2-acetamidotetradec-5-en-3-yl] acetate?
The InChIKey is PRVBRHBWWSPESP-HMRVGZCKSA-N. The full InChI is InChI=1S/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h12-13,15,18H,5-11,14H2,1-4H3,(H,19,20)/b13-12-/t15-,18+/m0/s1.
What are the key properties of [(Z,2S,3R)-2-acetamidotetradec-5-en-3-yl] acetate?
[(Z,2S,3R)-2-acetamidotetradec-5-en-3-yl] acetate has a molecular weight of 311.47 g/mol, XLogP of 4.14, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S,3R)-2-acetamidotetradec-5-en-3-yl] acetate is sourced from PubChem (CID 11023348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).