trans-ethyl (1S,2R)-2-ethenyl-1-hydroxycyclohexane-1-carboxylate

C11H18O3 — CID 146163556

IUPACtrans-ethyl (1S,2R)-2-ethenyl-1-hydroxycyclohexane-1-carboxylate
SMILESC=C[C@H]1CCCC[C@@]1(O)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-3-9-7-5-6-8-11(9,13)10(12)14-4-2/h3,9,13H,1,4-8H2,2H3/t9-,11-/m0/s1
InChIKeyDRBIFGYLEIJOCQ-ONGXEEELSA-N
MW198.26 g/mol
LogP1.66
Rot. Bonds3

About trans-ethyl (1S,2R)-2-ethenyl-1-hydroxycyclohexane-1-carboxylate

trans-ethyl (1S,2R)-2-ethenyl-1-hydroxycyclohexane-1-carboxylate (PubChem CID 146163556) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is trans-ethyl (1S,2R)-2-ethenyl-1-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2R)-2-ethenyl-1-hydroxycyclohexane-1-carboxylate
PubChem CID146163556
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nametrans-ethyl (1S,2R)-2-ethenyl-1-hydroxycyclohexane-1-carboxylate
SMILESC=C[C@H]1CCCC[C@@]1(O)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-3-9-7-5-6-8-11(9,13)10(12)14-4-2/h3,9,13H,1,4-8H2,2H3/t9-,11-/m0/s1
InChIKeyDRBIFGYLEIJOCQ-ONGXEEELSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2R)-2-ethenyl-1-hydroxycyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2R)-2-ethenyl-1-hydroxycyclohexane-1-carboxylate (CID 146163556) is trans-ethyl (1S,2R)-2-ethenyl-1-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2R)-2-ethenyl-1-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2R)-2-ethenyl-1-hydroxycyclohexane-1-carboxylate is C=C[C@H]1CCCC[C@@]1(O)C(=O)OCC.
What is the InChIKey of trans-ethyl (1S,2R)-2-ethenyl-1-hydroxycyclohexane-1-carboxylate?
The InChIKey is DRBIFGYLEIJOCQ-ONGXEEELSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-9-7-5-6-8-11(9,13)10(12)14-4-2/h3,9,13H,1,4-8H2,2H3/t9-,11-/m0/s1.
What are the key properties of trans-ethyl (1S,2R)-2-ethenyl-1-hydroxycyclohexane-1-carboxylate?
trans-ethyl (1S,2R)-2-ethenyl-1-hydroxycyclohexane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2R)-2-ethenyl-1-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 146163556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).