(2S,6R)-2-cyclopropyl-6-ethoxy-4-(hydroxymethyl)cyclohex-3-en-1-ol

C12H20O3 — CID 118018428

IUPAC(2S,6R)-2-cyclopropyl-6-ethoxy-4-(hydroxymethyl)cyclohex-3-en-1-ol
SMILESCCO[C@@H]1CC(CO)=C[C@H](C2CC2)C1O
InChIInChI=1S/C12H20O3/c1-2-15-11-6-8(7-13)5-10(12(11)14)9-3-4-9/h5,9-14H,2-4,6-7H2,1H3/t10-,11-,12?/m1/s1
InChIKeyZEIZKIQQPYDCKG-XFKKCKKNSA-N
MW212.29 g/mol
LogP1.10
Rot. Bonds4

About (2S,6R)-2-cyclopropyl-6-ethoxy-4-(hydroxymethyl)cyclohex-3-en-1-ol

(2S,6R)-2-cyclopropyl-6-ethoxy-4-(hydroxymethyl)cyclohex-3-en-1-ol (PubChem CID 118018428) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2S,6R)-2-cyclopropyl-6-ethoxy-4-(hydroxymethyl)cyclohex-3-en-1-ol.

Molecular Properties

Compound Name(2S,6R)-2-cyclopropyl-6-ethoxy-4-(hydroxymethyl)cyclohex-3-en-1-ol
PubChem CID118018428
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(2S,6R)-2-cyclopropyl-6-ethoxy-4-(hydroxymethyl)cyclohex-3-en-1-ol
SMILESCCO[C@@H]1CC(CO)=C[C@H](C2CC2)C1O
InChIInChI=1S/C12H20O3/c1-2-15-11-6-8(7-13)5-10(12(11)14)9-3-4-9/h5,9-14H,2-4,6-7H2,1H3/t10-,11-,12?/m1/s1
InChIKeyZEIZKIQQPYDCKG-XFKKCKKNSA-N
XLogP1.10
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.10
H-Bond Donors ≤ 52
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 (2S,6R)-2-cyclopropyl-6-ethoxy-4-(hydroxymethyl)cyclohex-3-en-1-ol?
The IUPAC name of (2S,6R)-2-cyclopropyl-6-ethoxy-4-(hydroxymethyl)cyclohex-3-en-1-ol (CID 118018428) is (2S,6R)-2-cyclopropyl-6-ethoxy-4-(hydroxymethyl)cyclohex-3-en-1-ol.
What is the SMILES notation for (2S,6R)-2-cyclopropyl-6-ethoxy-4-(hydroxymethyl)cyclohex-3-en-1-ol?
The canonical SMILES for (2S,6R)-2-cyclopropyl-6-ethoxy-4-(hydroxymethyl)cyclohex-3-en-1-ol is CCO[C@@H]1CC(CO)=C[C@H](C2CC2)C1O.
What is the InChIKey of (2S,6R)-2-cyclopropyl-6-ethoxy-4-(hydroxymethyl)cyclohex-3-en-1-ol?
The InChIKey is ZEIZKIQQPYDCKG-XFKKCKKNSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-15-11-6-8(7-13)5-10(12(11)14)9-3-4-9/h5,9-14H,2-4,6-7H2,1H3/t10-,11-,12?/m1/s1.
What are the key properties of (2S,6R)-2-cyclopropyl-6-ethoxy-4-(hydroxymethyl)cyclohex-3-en-1-ol?
(2S,6R)-2-cyclopropyl-6-ethoxy-4-(hydroxymethyl)cyclohex-3-en-1-ol has a molecular weight of 212.29 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-cyclopropyl-6-ethoxy-4-(hydroxymethyl)cyclohex-3-en-1-ol is sourced from PubChem (CID 118018428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).