(4E)-1-methyl-6-[3-(2-methylidenehydrazinyl)-3-oxopropoxy]cyclooct-4-ene-1-carboxylic acid

C14H22N2O4 — CID 159358960

IUPAC(4E)-1-methyl-6-[3-(2-methylidenehydrazinyl)-3-oxopropoxy]cyclooct-4-ene-1-carboxylic acid
SMILESC=NNC(=O)CCOC1/C=C\CCC(C)(C(=O)O)CC1
InChIInChI=1S/C14H22N2O4/c1-14(13(18)19)8-4-3-5-11(6-9-14)20-10-7-12(17)16-15-2/h3,5,11H,2,4,6-10H2,1H3,(H,16,17)(H,18,19)/b5-3-
InChIKeyBWJXABGNOPKWOJ-HYXAFXHYSA-N
MW282.34 g/mol
LogP1.71
Rot. Bonds6

About (4E)-1-methyl-6-[3-(2-methylidenehydrazinyl)-3-oxopropoxy]cyclooct-4-ene-1-carboxylic acid

(4E)-1-methyl-6-[3-(2-methylidenehydrazinyl)-3-oxopropoxy]cyclooct-4-ene-1-carboxylic acid (PubChem CID 159358960) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is (4E)-1-methyl-6-[3-(2-methylidenehydrazinyl)-3-oxopropoxy]cyclooct-4-ene-1-carboxylic acid.

Molecular Properties

Compound Name(4E)-1-methyl-6-[3-(2-methylidenehydrazinyl)-3-oxopropoxy]cyclooct-4-ene-1-carboxylic acid
PubChem CID159358960
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name(4E)-1-methyl-6-[3-(2-methylidenehydrazinyl)-3-oxopropoxy]cyclooct-4-ene-1-carboxylic acid
SMILESC=NNC(=O)CCOC1/C=C\CCC(C)(C(=O)O)CC1
InChIInChI=1S/C14H22N2O4/c1-14(13(18)19)8-4-3-5-11(6-9-14)20-10-7-12(17)16-15-2/h3,5,11H,2,4,6-10H2,1H3,(H,16,17)(H,18,19)/b5-3-
InChIKeyBWJXABGNOPKWOJ-HYXAFXHYSA-N
XLogP1.71
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,6R)-6-(2,5-dioxopyrrolidin-1-yl)oxy-1-methylcyclooct-4-ene-1-carboxylic acid
CID 163557459
(1S,4Z,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid;bis((1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid);(1R,4Z,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid;bis((1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid)
CID 167557842
3-[(2E)-cyclooct-2-en-1-yl]oxypropanehydrazide
CID 155273444
[(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate
CID 162467867
(4E)-6-[[2-(2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carboxylic acid
CID 159358964
methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate
CID 159107949
[(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 166005351
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,2E,6S)-6-methyl-6-(morpholine-4-carbonyl)cyclooct-2-en-1-yl] N-methylcarbamate
CID 158403169
4-cyclopropyl-1-methylcyclohexane-1-carboxylic acid
CID 175206014
4-chloro-1-methylcyclohexane-1-carboxylic acid
CID 12547623
[methyl(4-oxobutanoyl)amino] (1S,4E)-1-methyl-6-[methyl(4-oxobutanoyl)amino]oxycarbonyloxycyclooct-4-ene-1-carboxylate
CID 170135254

Frequently Asked Questions

What is the IUPAC name of (4E)-1-methyl-6-[3-(2-methylidenehydrazinyl)-3-oxopropoxy]cyclooct-4-ene-1-carboxylic acid?
The IUPAC name of (4E)-1-methyl-6-[3-(2-methylidenehydrazinyl)-3-oxopropoxy]cyclooct-4-ene-1-carboxylic acid (CID 159358960) is (4E)-1-methyl-6-[3-(2-methylidenehydrazinyl)-3-oxopropoxy]cyclooct-4-ene-1-carboxylic acid.
What is the SMILES notation for (4E)-1-methyl-6-[3-(2-methylidenehydrazinyl)-3-oxopropoxy]cyclooct-4-ene-1-carboxylic acid?
The canonical SMILES for (4E)-1-methyl-6-[3-(2-methylidenehydrazinyl)-3-oxopropoxy]cyclooct-4-ene-1-carboxylic acid is C=NNC(=O)CCOC1/C=C\CCC(C)(C(=O)O)CC1.
What is the InChIKey of (4E)-1-methyl-6-[3-(2-methylidenehydrazinyl)-3-oxopropoxy]cyclooct-4-ene-1-carboxylic acid?
The InChIKey is BWJXABGNOPKWOJ-HYXAFXHYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(13(18)19)8-4-3-5-11(6-9-14)20-10-7-12(17)16-15-2/h3,5,11H,2,4,6-10H2,1H3,(H,16,17)(H,18,19)/b5-3-.
What are the key properties of (4E)-1-methyl-6-[3-(2-methylidenehydrazinyl)-3-oxopropoxy]cyclooct-4-ene-1-carboxylic acid?
(4E)-1-methyl-6-[3-(2-methylidenehydrazinyl)-3-oxopropoxy]cyclooct-4-ene-1-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-methyl-6-[3-(2-methylidenehydrazinyl)-3-oxopropoxy]cyclooct-4-ene-1-carboxylic acid is sourced from PubChem (CID 159358960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).