trans-(2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

C10H16O2 — CID 24883459

IUPACtrans-(2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CC[C@@](C)(O)C(=O)C1
InChIInChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m0/s1
InChIKeyJEQLRDRDFLXSHY-WCBMZHEXSA-N
MW168.24 g/mol
LogP1.68
Rot. Bonds1

About trans-(2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

trans-(2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 24883459) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is trans-(2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID24883459
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nametrans-(2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CC[C@@](C)(O)C(=O)C1
InChIInChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m0/s1
InChIKeyJEQLRDRDFLXSHY-WCBMZHEXSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of trans-(2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of trans-(2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (CID 24883459) is trans-(2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for trans-(2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@H]1CC[C@@](C)(O)C(=O)C1.
What is the InChIKey of trans-(2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is JEQLRDRDFLXSHY-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m0/s1.
What are the key properties of trans-(2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
trans-(2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 24883459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).