[(2Z,4E,6Z)-5-ethenylocta-2,4,6-trien-4-yl] acetate;methanamine;methyl N-(2-methoxyethyl)carbamate

C18H32N2O5 — CID 145423271

IUPAC[(2Z,4E,6Z)-5-ethenylocta-2,4,6-trien-4-yl] acetate;methanamine;methyl N-(2-methoxyethyl)carbamate
SMILESC=CC(/C=C\C)=C(/C=C\C)OC(C)=O.CN.COCCNC(=O)OC
InChIInChI=1S/C12H16O2.C5H11NO3.CH5N/c1-5-8-11(7-3)12(9-6-2)14-10(4)13;1-8-4-3-6-5(7)9-2;1-2/h5-9H,3H2,1-2,4H3;3-4H2,1-2H3,(H,6,7);2H2,1H3/b8-5-,9-6-,12-11+;;
InChIKeyHAPOWNSXBKOHKH-PUBXZNELSA-N
MW356.46 g/mol
LogP2.71
Rot. Bonds7

About [(2Z,4E,6Z)-5-ethenylocta-2,4,6-trien-4-yl] acetate;methanamine;methyl N-(2-methoxyethyl)carbamate

[(2Z,4E,6Z)-5-ethenylocta-2,4,6-trien-4-yl] acetate;methanamine;methyl N-(2-methoxyethyl)carbamate (PubChem CID 145423271) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is [(2Z,4E,6Z)-5-ethenylocta-2,4,6-trien-4-yl] acetate;methanamine;methyl N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Name[(2Z,4E,6Z)-5-ethenylocta-2,4,6-trien-4-yl] acetate;methanamine;methyl N-(2-methoxyethyl)carbamate
PubChem CID145423271
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Name[(2Z,4E,6Z)-5-ethenylocta-2,4,6-trien-4-yl] acetate;methanamine;methyl N-(2-methoxyethyl)carbamate
SMILESC=CC(/C=C\C)=C(/C=C\C)OC(C)=O.CN.COCCNC(=O)OC
InChIInChI=1S/C12H16O2.C5H11NO3.CH5N/c1-5-8-11(7-3)12(9-6-2)14-10(4)13;1-8-4-3-6-5(7)9-2;1-2/h5-9H,3H2,1-2,4H3;3-4H2,1-2H3,(H,6,7);2H2,1H3/b8-5-,9-6-,12-11+;;
InChIKeyHAPOWNSXBKOHKH-PUBXZNELSA-N
XLogP2.71
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z,4E,6Z)-5-ethenylocta-2,4,6-trien-4-yl] acetate;methanamine;methyl N-(2-methoxyethyl)carbamate?
The IUPAC name of [(2Z,4E,6Z)-5-ethenylocta-2,4,6-trien-4-yl] acetate;methanamine;methyl N-(2-methoxyethyl)carbamate (CID 145423271) is [(2Z,4E,6Z)-5-ethenylocta-2,4,6-trien-4-yl] acetate;methanamine;methyl N-(2-methoxyethyl)carbamate.
What is the SMILES notation for [(2Z,4E,6Z)-5-ethenylocta-2,4,6-trien-4-yl] acetate;methanamine;methyl N-(2-methoxyethyl)carbamate?
The canonical SMILES for [(2Z,4E,6Z)-5-ethenylocta-2,4,6-trien-4-yl] acetate;methanamine;methyl N-(2-methoxyethyl)carbamate is C=CC(/C=C\C)=C(/C=C\C)OC(C)=O.CN.COCCNC(=O)OC.
What is the InChIKey of [(2Z,4E,6Z)-5-ethenylocta-2,4,6-trien-4-yl] acetate;methanamine;methyl N-(2-methoxyethyl)carbamate?
The InChIKey is HAPOWNSXBKOHKH-PUBXZNELSA-N. The full InChI is InChI=1S/C12H16O2.C5H11NO3.CH5N/c1-5-8-11(7-3)12(9-6-2)14-10(4)13;1-8-4-3-6-5(7)9-2;1-2/h5-9H,3H2,1-2,4H3;3-4H2,1-2H3,(H,6,7);2H2,1H3/b8-5-,9-6-,12-11+;;.
What are the key properties of [(2Z,4E,6Z)-5-ethenylocta-2,4,6-trien-4-yl] acetate;methanamine;methyl N-(2-methoxyethyl)carbamate?
[(2Z,4E,6Z)-5-ethenylocta-2,4,6-trien-4-yl] acetate;methanamine;methyl N-(2-methoxyethyl)carbamate has a molecular weight of 356.46 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E,6Z)-5-ethenylocta-2,4,6-trien-4-yl] acetate;methanamine;methyl N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 145423271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).