trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one

C10H16O2 — CID 10725788

IUPACtrans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@]1(C)C(=O)CCC[C@H]1O
InChIInChI=1S/C10H16O2/c1-3-7-10(2)8(11)5-4-6-9(10)12/h3,8,11H,1,4-7H2,2H3/t8-,10+/m1/s1
InChIKeyDSGQUBLTBNJBLZ-SCZZXKLOSA-N
MW168.24 g/mol
LogP1.68
Rot. Bonds2

About trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one

trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one (PubChem CID 10725788) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
PubChem CID10725788
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nametrans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@]1(C)C(=O)CCC[C@H]1O
InChIInChI=1S/C10H16O2/c1-3-7-10(2)8(11)5-4-6-9(10)12/h3,8,11H,1,4-7H2,2H3/t8-,10+/m1/s1
InChIKeyDSGQUBLTBNJBLZ-SCZZXKLOSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 11229012
2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one
CID 85299271
cis-(2R,3R)-2-hydroxy-3-methyl-2-prop-2-enylcyclohexan-1-one
CID 14470980
cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one
CID 11171336
(3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 11008821
(1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one
CID 134924832
cis-(2R,3R)-3-[(2R)-1-hydroxyhex-5-en-2-yl]-2-methyl-2-prop-2-enylcyclopentan-1-one
CID 53381704
(4aR,5R,6S,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 135131708
(4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 135131709
3-hydroxy-2,2-dimethylcyclooctan-1-one
CID 86182604
benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate
CID 101009907
2-(hydroxymethyl)-2-prop-2-enylcyclopentan-1-one
CID 45098397

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one?
The IUPAC name of trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one (CID 10725788) is trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one?
The canonical SMILES for trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one is C=CC[C@]1(C)C(=O)CCC[C@H]1O.
What is the InChIKey of trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one?
The InChIKey is DSGQUBLTBNJBLZ-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-7-10(2)8(11)5-4-6-9(10)12/h3,8,11H,1,4-7H2,2H3/t8-,10+/m1/s1.
What are the key properties of trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one?
trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 10725788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).