1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid

C12H18O5 — CID 157224387

IUPAC1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid
SMILESCCC1(C(=O)O)CCCCC1(C(=O)O)C1CO1
InChIInChI=1S/C12H18O5/c1-2-11(9(13)14)5-3-4-6-12(11,10(15)16)8-7-17-8/h8H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyIJFFSEUAVVGGQI-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.51
Rot. Bonds4

About 1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid

1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 157224387) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid
PubChem CID157224387
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid
SMILESCCC1(C(=O)O)CCCCC1(C(=O)O)C1CO1
InChIInChI=1S/C12H18O5/c1-2-11(9(13)14)5-3-4-6-12(11,10(15)16)8-7-17-8/h8H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyIJFFSEUAVVGGQI-UHFFFAOYSA-N
XLogP1.51
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(Oxiran-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 87257286
2-Cyclohexyl-2-(oxiran-2-yl)acetic acid
CID 87673357
methyl (4aS,5R,9aS)-5-hydroxy-4-oxo-2,3,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulene-9a-carboxylate
CID 146166347
2-Methyl-2-(oxiran-2-ylmethyl)nonanoic acid
CID 17841679
1-(Oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid
CID 17952059
1,2-Bis(3-methyloxiran-2-yl)cyclohexane-1,2-dicarboxylic acid
CID 20266798
4-Tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 22101579
1,2-Bis[4-(3-ethyloxiran-2-yl)butyl]cyclohexane-1,2-dicarboxylic acid
CID 22104985
1,2-Bis(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid
CID 22486615
1-(1-Hydroxyethyl)cyclohexane-1,2-dicarboxylic acid
CID 57297069
1-(2-Ethoxy-1-hexoxyethyl)cyclohexane-1,2-dicarboxylic acid
CID 67386063
1-(1-Heptoxy-2-propoxyethyl)cyclohexane-1,2-dicarboxylic acid
CID 67387161

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid (CID 157224387) is 1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid is CCC1(C(=O)O)CCCCC1(C(=O)O)C1CO1.
What is the InChIKey of 1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is IJFFSEUAVVGGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-2-11(9(13)14)5-3-4-6-12(11,10(15)16)8-7-17-8/h8H,2-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid?
1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 242.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 157224387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).