ethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate

C12H20O3 — CID 12020426

IUPACethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1CCCC[C@@H]1CO
InChIInChI=1S/C12H20O3/c1-2-15-12(14)8-7-10-5-3-4-6-11(10)9-13/h7-8,10-11,13H,2-6,9H2,1H3/b8-7+/t10-,11+/m0/s1
InChIKeyFXFOPVOLDRWNGX-IAYMVZNDSA-N
MW212.29 g/mol
LogP1.90
Rot. Bonds4

About ethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate

ethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate (PubChem CID 12020426) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate
PubChem CID12020426
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1CCCC[C@@H]1CO
InChIInChI=1S/C12H20O3/c1-2-15-12(14)8-7-10-5-3-4-6-11(10)9-13/h7-8,10-11,13H,2-6,9H2,1H3/b8-7+/t10-,11+/m0/s1
InChIKeyFXFOPVOLDRWNGX-IAYMVZNDSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate (CID 12020426) is ethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1CCCC[C@@H]1CO.
What is the InChIKey of ethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate?
The InChIKey is FXFOPVOLDRWNGX-IAYMVZNDSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-15-12(14)8-7-10-5-3-4-6-11(10)9-13/h7-8,10-11,13H,2-6,9H2,1H3/b8-7+/t10-,11+/m0/s1.
What are the key properties of ethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate?
ethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate is sourced from PubChem (CID 12020426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).