(3E)-1-methyl-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid

C12H19NO4 — CID 90182981

IUPAC(3E)-1-methyl-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid
SMILESCNC(=O)OC1/C=C\CC(C)(C(=O)O)CCC1
InChIInChI=1S/C12H19NO4/c1-12(10(14)15)7-3-5-9(6-4-8-12)17-11(16)13-2/h3,5,9H,4,6-8H2,1-2H3,(H,13,16)(H,14,15)/b5-3-
InChIKeyVQQQXWGZVZPFHR-HYXAFXHYSA-N
MW241.29 g/mol
LogP1.93
Rot. Bonds2

About (3E)-1-methyl-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid

(3E)-1-methyl-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid (PubChem CID 90182981) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (3E)-1-methyl-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(3E)-1-methyl-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid
PubChem CID90182981
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(3E)-1-methyl-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid
SMILESCNC(=O)OC1/C=C\CC(C)(C(=O)O)CCC1
InChIInChI=1S/C12H19NO4/c1-12(10(14)15)7-3-5-9(6-4-8-12)17-11(16)13-2/h3,5,9H,4,6-8H2,1-2H3,(H,13,16)(H,14,15)/b5-3-
InChIKeyVQQQXWGZVZPFHR-HYXAFXHYSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2E)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate
CID 155458431
(3E)-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid
CID 90183096
[(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] carbamate
CID 118550653
[(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] 3,3-dimethylbutanoate
CID 157293658
(2,5-dihydroxypyrrol-1-yl) (1R,5S)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylate
CID 123413608
methyl 5-hydroxy-1-methylcyclooct-3-ene-1-carboxylate
CID 123472721
[(1S,2E,6S)-6-methyl-6-(morpholine-4-carbonyl)cyclooct-2-en-1-yl] N-methylcarbamate
CID 158403169
[(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate
CID 155426557
(2,5-dioxopyrrolidin-1-yl) (3E)-1-methyl-5-[3-[3-(3-methyldiaziridin-3-yl)propanoylamino]propylcarbamoyloxy]cyclooct-3-ene-1-carboxylate
CID 118550655
2-aminoacetic acid;1-aminopropan-2-one;chloro(trimethyl)silane;methane;4-[(1R,4E,6R)-1-methyl-6-(methylcarbamoyloxy)cyclooct-4-en-1-yl]-4-oxobutanoic acid;hydrochloride
CID 163669643
[(1S)-cyclohex-2-en-1-yl] N-phenylcarbamate
CID 101414086
O-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate
CID 12037792

Frequently Asked Questions

What is the IUPAC name of (3E)-1-methyl-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid?
The IUPAC name of (3E)-1-methyl-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid (CID 90182981) is (3E)-1-methyl-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid.
What is the SMILES notation for (3E)-1-methyl-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid?
The canonical SMILES for (3E)-1-methyl-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid is CNC(=O)OC1/C=C\CC(C)(C(=O)O)CCC1.
What is the InChIKey of (3E)-1-methyl-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid?
The InChIKey is VQQQXWGZVZPFHR-HYXAFXHYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(10(14)15)7-3-5-9(6-4-8-12)17-11(16)13-2/h3,5,9H,4,6-8H2,1-2H3,(H,13,16)(H,14,15)/b5-3-.
What are the key properties of (3E)-1-methyl-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid?
(3E)-1-methyl-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methyl-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid is sourced from PubChem (CID 90182981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).