cis-(2S,3R)-2-(1-hydroxyethyl)-5-methyl-3-prop-2-enylcyclohexan-1-one

C12H20O2 — CID 134943737

IUPACcis-(2S,3R)-2-(1-hydroxyethyl)-5-methyl-3-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@@H]1CC(C)CC(=O)[C@@H]1C(C)O
InChIInChI=1S/C12H20O2/c1-4-5-10-6-8(2)7-11(14)12(10)9(3)13/h4,8-10,12-13H,1,5-7H2,2-3H3/t8?,9?,10-,12-/m1/s1
InChIKeyXJBUORGUILBLKC-PQFJONNWSA-N
MW196.29 g/mol
LogP2.17
Rot. Bonds3

About cis-(2S,3R)-2-(1-hydroxyethyl)-5-methyl-3-prop-2-enylcyclohexan-1-one

cis-(2S,3R)-2-(1-hydroxyethyl)-5-methyl-3-prop-2-enylcyclohexan-1-one (PubChem CID 134943737) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is cis-(2S,3R)-2-(1-hydroxyethyl)-5-methyl-3-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,3R)-2-(1-hydroxyethyl)-5-methyl-3-prop-2-enylcyclohexan-1-one
PubChem CID134943737
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namecis-(2S,3R)-2-(1-hydroxyethyl)-5-methyl-3-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@@H]1CC(C)CC(=O)[C@@H]1C(C)O
InChIInChI=1S/C12H20O2/c1-4-5-10-6-8(2)7-11(14)12(10)9(3)13/h4,8-10,12-13H,1,5-7H2,2-3H3/t8?,9?,10-,12-/m1/s1
InChIKeyXJBUORGUILBLKC-PQFJONNWSA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2S,3R)-2-(1-hydroxyethyl)-5-methyl-3-prop-2-enylcyclohexan-1-one?
The IUPAC name of cis-(2S,3R)-2-(1-hydroxyethyl)-5-methyl-3-prop-2-enylcyclohexan-1-one (CID 134943737) is cis-(2S,3R)-2-(1-hydroxyethyl)-5-methyl-3-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for cis-(2S,3R)-2-(1-hydroxyethyl)-5-methyl-3-prop-2-enylcyclohexan-1-one?
The canonical SMILES for cis-(2S,3R)-2-(1-hydroxyethyl)-5-methyl-3-prop-2-enylcyclohexan-1-one is C=CC[C@@H]1CC(C)CC(=O)[C@@H]1C(C)O.
What is the InChIKey of cis-(2S,3R)-2-(1-hydroxyethyl)-5-methyl-3-prop-2-enylcyclohexan-1-one?
The InChIKey is XJBUORGUILBLKC-PQFJONNWSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-5-10-6-8(2)7-11(14)12(10)9(3)13/h4,8-10,12-13H,1,5-7H2,2-3H3/t8?,9?,10-,12-/m1/s1.
What are the key properties of cis-(2S,3R)-2-(1-hydroxyethyl)-5-methyl-3-prop-2-enylcyclohexan-1-one?
cis-(2S,3R)-2-(1-hydroxyethyl)-5-methyl-3-prop-2-enylcyclohexan-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3R)-2-(1-hydroxyethyl)-5-methyl-3-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 134943737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).