6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid;toluene

C18H22O5 — CID 159063691

IUPAC6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid;toluene
SMILESCc1ccccc1.O=C(O)C1C=CCCC1C(=O)OCC1CO1
InChIInChI=1S/C11H14O5.C7H8/c12-10(13)8-3-1-2-4-9(8)11(14)16-6-7-5-15-7;1-7-5-3-2-4-6-7/h1,3,7-9H,2,4-6H2,(H,12,13);2-6H,1H3
InChIKeyJYUBHXKZSNASCO-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.59
Rot. Bonds4

About 6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid;toluene

6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid;toluene (PubChem CID 159063691) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid;toluene.

Molecular Properties

Compound Name6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid;toluene
PubChem CID159063691
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid;toluene
SMILESCc1ccccc1.O=C(O)C1C=CCCC1C(=O)OCC1CO1
InChIInChI=1S/C11H14O5.C7H8/c12-10(13)8-3-1-2-4-9(8)11(14)16-6-7-5-15-7;1-7-5-3-2-4-6-7/h1,3,7-9H,2,4-6H2,(H,12,13);2-6H,1H3
InChIKeyJYUBHXKZSNASCO-UHFFFAOYSA-N
XLogP2.59
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of 6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid;toluene?
The IUPAC name of 6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid;toluene (CID 159063691) is 6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid;toluene.
What is the SMILES notation for 6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid;toluene?
The canonical SMILES for 6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid;toluene is Cc1ccccc1.O=C(O)C1C=CCCC1C(=O)OCC1CO1.
What is the InChIKey of 6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid;toluene?
The InChIKey is JYUBHXKZSNASCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5.C7H8/c12-10(13)8-3-1-2-4-9(8)11(14)16-6-7-5-15-7;1-7-5-3-2-4-6-7/h1,3,7-9H,2,4-6H2,(H,12,13);2-6H,1H3.
What are the key properties of 6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid;toluene?
6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid;toluene has a molecular weight of 318.37 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid;toluene is sourced from PubChem (CID 159063691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).