acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate

C14H27NO4 — CID 144632112

IUPACacetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate
SMILESCC.CC=O.CNC1CCCC/C=C\C1OC(=O)O
InChIInChI=1S/C10H17NO3.C2H4O.C2H6/c1-11-8-6-4-2-3-5-7-9(8)14-10(12)13;1-2-3;1-2/h5,7-9,11H,2-4,6H2,1H3,(H,12,13);2H,1H3;1-2H3/b7-5-;;
InChIKeyBKACZVUXHWEBIM-MWKZNRQPSA-N
MW273.37 g/mol
LogP3.00
Rot. Bonds2

About acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate

acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate (PubChem CID 144632112) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate.

Molecular Properties

Compound Nameacetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate
PubChem CID144632112
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Nameacetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate
SMILESCC.CC=O.CNC1CCCC/C=C\C1OC(=O)O
InChIInChI=1S/C10H17NO3.C2H4O.C2H6/c1-11-8-6-4-2-3-5-7-9(8)14-10(12)13;1-2-3;1-2/h5,7-9,11H,2-4,6H2,1H3,(H,12,13);2H,1H3;1-2H3/b7-5-;;
InChIKeyBKACZVUXHWEBIM-MWKZNRQPSA-N
XLogP3.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2E)-6-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate
CID 90182590
[(2E)-8-acetamidocyclooct-2-en-1-yl] hydrogen carbonate
CID 90184329
[(2E)-8-acetamidocyclooct-2-en-1-yl] methyl carbonate
CID 90184392
2-(C-methoxycarbonimidoyl)oxy-N-methylcyclooct-3-en-1-amine
CID 123160833
(8-Formamidocyclooct-2-en-1-yl) hydrogen carbonate
CID 123210551
(8-Acetamidocyclooct-2-en-1-yl) hydrogen carbonate
CID 123296457
[6-(Methylamino)cyclooct-2-en-1-yl] hydrogen carbonate
CID 123346165
[8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
CID 123587853
acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
CID 144632158
methyl [(2E)-6-(methylamino)cyclooct-2-en-1-yl] carbonate
CID 155426559
[Hydroxy-[8-(propanoylamino)cyclooct-2-en-1-yl]oxymethyl]oxidanium
CID 163453476
[(2E)-5-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate
CID 166982032

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate?
The IUPAC name of acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate (CID 144632112) is acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate.
What is the SMILES notation for acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate?
The canonical SMILES for acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate is CC.CC=O.CNC1CCCC/C=C\C1OC(=O)O.
What is the InChIKey of acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate?
The InChIKey is BKACZVUXHWEBIM-MWKZNRQPSA-N. The full InChI is InChI=1S/C10H17NO3.C2H4O.C2H6/c1-11-8-6-4-2-3-5-7-9(8)14-10(12)13;1-2-3;1-2/h5,7-9,11H,2-4,6H2,1H3,(H,12,13);2H,1H3;1-2H3/b7-5-;;.
What are the key properties of acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate?
acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate has a molecular weight of 273.37 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate is sourced from PubChem (CID 144632112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).