oxiran-2-ylmethyl 3-ethenylcyclohexane-1-carboxylate

C12H18O3 — CID 135321897

IUPACoxiran-2-ylmethyl 3-ethenylcyclohexane-1-carboxylate
SMILESC=CC1CCCC(C(=O)OCC2CO2)C1
InChIInChI=1S/C12H18O3/c1-2-9-4-3-5-10(6-9)12(13)15-8-11-7-14-11/h2,9-11H,1,3-8H2
InChIKeyUGVTYWZKIYLOST-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.92
Rot. Bonds4

About oxiran-2-ylmethyl 3-ethenylcyclohexane-1-carboxylate

oxiran-2-ylmethyl 3-ethenylcyclohexane-1-carboxylate (PubChem CID 135321897) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is oxiran-2-ylmethyl 3-ethenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 3-ethenylcyclohexane-1-carboxylate
PubChem CID135321897
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameoxiran-2-ylmethyl 3-ethenylcyclohexane-1-carboxylate
SMILESC=CC1CCCC(C(=O)OCC2CO2)C1
InChIInChI=1S/C12H18O3/c1-2-9-4-3-5-10(6-9)12(13)15-8-11-7-14-11/h2,9-11H,1,3-8H2
InChIKeyUGVTYWZKIYLOST-UHFFFAOYSA-N
XLogP1.92
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

bis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate
CID 23434861
methyl 3-ethenylcyclohexane-1-carboxylate
CID 142059181
bis(prop-2-enyl) cyclohexane-1,3-dicarboxylate
CID 22715247
bis(oxiran-2-ylmethyl) cyclopropane-1,2-dicarboxylate
CID 23069347
3-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 66952306
oxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate
CID 55148465
[(2R)-oxiran-2-yl]methyl (2R)-oxirane-2-carboxylate
CID 129390270
[(2S)-oxiran-2-yl]methyl (2S)-oxirane-2-carboxylate
CID 129390267
oxiran-2-ylmethyl prop-2-enoate;sulfane
CID 174424436
2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 165071761
prop-2-enyl cyclododecanecarboxylate
CID 139624721
bis(oxiran-2-ylmethyl) carbonate
CID 13170402

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 3-ethenylcyclohexane-1-carboxylate?
The IUPAC name of oxiran-2-ylmethyl 3-ethenylcyclohexane-1-carboxylate (CID 135321897) is oxiran-2-ylmethyl 3-ethenylcyclohexane-1-carboxylate.
What is the SMILES notation for oxiran-2-ylmethyl 3-ethenylcyclohexane-1-carboxylate?
The canonical SMILES for oxiran-2-ylmethyl 3-ethenylcyclohexane-1-carboxylate is C=CC1CCCC(C(=O)OCC2CO2)C1.
What is the InChIKey of oxiran-2-ylmethyl 3-ethenylcyclohexane-1-carboxylate?
The InChIKey is UGVTYWZKIYLOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-9-4-3-5-10(6-9)12(13)15-8-11-7-14-11/h2,9-11H,1,3-8H2.
What are the key properties of oxiran-2-ylmethyl 3-ethenylcyclohexane-1-carboxylate?
oxiran-2-ylmethyl 3-ethenylcyclohexane-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 3-ethenylcyclohexane-1-carboxylate is sourced from PubChem (CID 135321897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).