cis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate

C12H20O3 — CID 11469912

IUPACcis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CC[C@@]1(C(=O)OCC)CCCC[C@@H]1O
InChIInChI=1S/C12H20O3/c1-3-8-12(11(14)15-4-2)9-6-5-7-10(12)13/h3,10,13H,1,4-9H2,2H3/t10-,12+/m0/s1
InChIKeyWKQFBCMTPLSCOD-CMPLNLGQSA-N
MW212.29 g/mol
LogP2.05
Rot. Bonds4

About cis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate

cis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 11469912) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is cis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
PubChem CID11469912
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namecis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CC[C@@]1(C(=O)OCC)CCCC[C@@H]1O
InChIInChI=1S/C12H20O3/c1-3-8-12(11(14)15-4-2)9-6-5-7-10(12)13/h3,10,13H,1,4-9H2,2H3/t10-,12+/m0/s1
InChIKeyWKQFBCMTPLSCOD-CMPLNLGQSA-N
XLogP2.05
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 ≤ 52.05
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 cis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate (CID 11469912) is cis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate is C=CC[C@@]1(C(=O)OCC)CCCC[C@@H]1O.
What is the InChIKey of cis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is WKQFBCMTPLSCOD-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-8-12(11(14)15-4-2)9-6-5-7-10(12)13/h3,10,13H,1,4-9H2,2H3/t10-,12+/m0/s1.
What are the key properties of cis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate?
cis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 11469912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).