ethyl 2-[(1R,2R)-2-formylcyclohexyl]prop-2-enoate

C12H18O3 — CID 134944204

IUPACethyl 2-[(1R,2R)-2-formylcyclohexyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1CCCC[C@H]1C=O
InChIInChI=1S/C12H18O3/c1-3-15-12(14)9(2)11-7-5-4-6-10(11)8-13/h8,10-11H,2-7H2,1H3/t10-,11-/m0/s1
InChIKeyFPLQLTUGJCMNDJ-QWRGUYRKSA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds4

About ethyl 2-[(1R,2R)-2-formylcyclohexyl]prop-2-enoate

ethyl 2-[(1R,2R)-2-formylcyclohexyl]prop-2-enoate (PubChem CID 134944204) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 2-[(1R,2R)-2-formylcyclohexyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(1R,2R)-2-formylcyclohexyl]prop-2-enoate
PubChem CID134944204
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 2-[(1R,2R)-2-formylcyclohexyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1CCCC[C@H]1C=O
InChIInChI=1S/C12H18O3/c1-3-15-12(14)9(2)11-7-5-4-6-10(11)8-13/h8,10-11H,2-7H2,1H3/t10-,11-/m0/s1
InChIKeyFPLQLTUGJCMNDJ-QWRGUYRKSA-N
XLogP2.11
TPSA43.37 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 ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2R)-2-formylcyclohexyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(1R,2R)-2-formylcyclohexyl]prop-2-enoate (CID 134944204) is ethyl 2-[(1R,2R)-2-formylcyclohexyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(1R,2R)-2-formylcyclohexyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(1R,2R)-2-formylcyclohexyl]prop-2-enoate is C=C(C(=O)OCC)[C@@H]1CCCC[C@H]1C=O.
What is the InChIKey of ethyl 2-[(1R,2R)-2-formylcyclohexyl]prop-2-enoate?
The InChIKey is FPLQLTUGJCMNDJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-15-12(14)9(2)11-7-5-4-6-10(11)8-13/h8,10-11H,2-7H2,1H3/t10-,11-/m0/s1.
What are the key properties of ethyl 2-[(1R,2R)-2-formylcyclohexyl]prop-2-enoate?
ethyl 2-[(1R,2R)-2-formylcyclohexyl]prop-2-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2R)-2-formylcyclohexyl]prop-2-enoate is sourced from PubChem (CID 134944204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).