5-methylidene-6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid

C12H14O5 — CID 151273172

IUPAC5-methylidene-6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid
SMILESC=C1CC=CC(C(=O)O)C1C(=O)OCC1CO1
InChIInChI=1S/C12H14O5/c1-7-3-2-4-9(11(13)14)10(7)12(15)17-6-8-5-16-8/h2,4,8-10H,1,3,5-6H2,(H,13,14)
InChIKeyNWUKPRBGAYUDMY-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.76
Rot. Bonds4

About 5-methylidene-6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid

5-methylidene-6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid (PubChem CID 151273172) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 5-methylidene-6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name5-methylidene-6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid
PubChem CID151273172
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name5-methylidene-6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid
SMILESC=C1CC=CC(C(=O)O)C1C(=O)OCC1CO1
InChIInChI=1S/C12H14O5/c1-7-3-2-4-9(11(13)14)10(7)12(15)17-6-8-5-16-8/h2,4,8-10H,1,3,5-6H2,(H,13,14)
InChIKeyNWUKPRBGAYUDMY-UHFFFAOYSA-N
XLogP0.76
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid;toluene
CID 159063691
[(2S)-oxiran-2-yl]methyl (2S)-oxirane-2-carboxylate
CID 129390267
bis(oxiran-2-ylmethyl) cyclopropane-1,2-dicarboxylate
CID 23069347
[(2R)-oxiran-2-yl]methyl (2R)-oxirane-2-carboxylate
CID 129390270
bis(oxiran-2-ylmethyl) carbonate
CID 13170402
tris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate
CID 134476833
bis(oxiran-2-ylmethyl) cyclohex-4-ene-1,3-dicarboxylate
CID 87480134
oxiran-2-ylmethyl 2-(oxiran-2-yl)acetate
CID 22381567
3-(oxiran-2-ylmethoxycarbonyl)-7-oxabicyclo[4.1.0]hept-1(6)-ene-2-carboxylic acid
CID 174610061
5-(oxiran-2-ylmethoxycarbonyl)oxepane-4-carboxylic acid
CID 174864360
oxiran-2-ylmethyl (4R,5S)-5-[(4R,5S)-2,2-dimethyl-5-(oxiran-2-ylmethoxycarbonyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134446873
oxiran-2-ylmethyl 2-(oxiran-2-ylmethyl)-3,3-diphenylprop-2-enoate
CID 87121058

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 5-methylidene-6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid (CID 151273172) is 5-methylidene-6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 5-methylidene-6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 5-methylidene-6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid is C=C1CC=CC(C(=O)O)C1C(=O)OCC1CO1.
What is the InChIKey of 5-methylidene-6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid?
The InChIKey is NWUKPRBGAYUDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-7-3-2-4-9(11(13)14)10(7)12(15)17-6-8-5-16-8/h2,4,8-10H,1,3,5-6H2,(H,13,14).
What are the key properties of 5-methylidene-6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid?
5-methylidene-6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid has a molecular weight of 238.24 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 151273172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).