(5S,6S)-5-hydroxy-3-methyl-6-propan-2-ylcyclohex-3-en-1-one

C10H16O2 — CID 131005458

IUPAC(5S,6S)-5-hydroxy-3-methyl-6-propan-2-ylcyclohex-3-en-1-one
SMILESCC1=C[C@H](O)[C@H](C(C)C)C(=O)C1
InChIInChI=1S/C10H16O2/c1-6(2)10-8(11)4-7(3)5-9(10)12/h4,6,8,10-11H,5H2,1-3H3/t8-,10-/m0/s1
InChIKeyORXOHVOZOHQUKA-WPRPVWTQSA-N
MW168.24 g/mol
LogP1.54
Rot. Bonds1

About (5S,6S)-5-hydroxy-3-methyl-6-propan-2-ylcyclohex-3-en-1-one

(5S,6S)-5-hydroxy-3-methyl-6-propan-2-ylcyclohex-3-en-1-one (PubChem CID 131005458) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (5S,6S)-5-hydroxy-3-methyl-6-propan-2-ylcyclohex-3-en-1-one.

Molecular Properties

Compound Name(5S,6S)-5-hydroxy-3-methyl-6-propan-2-ylcyclohex-3-en-1-one
PubChem CID131005458
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(5S,6S)-5-hydroxy-3-methyl-6-propan-2-ylcyclohex-3-en-1-one
SMILESCC1=C[C@H](O)[C@H](C(C)C)C(=O)C1
InChIInChI=1S/C10H16O2/c1-6(2)10-8(11)4-7(3)5-9(10)12/h4,6,8,10-11H,5H2,1-3H3/t8-,10-/m0/s1
InChIKeyORXOHVOZOHQUKA-WPRPVWTQSA-N
XLogP1.54
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 ≤ 51.54
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 (5S,6S)-5-hydroxy-3-methyl-6-propan-2-ylcyclohex-3-en-1-one?
The IUPAC name of (5S,6S)-5-hydroxy-3-methyl-6-propan-2-ylcyclohex-3-en-1-one (CID 131005458) is (5S,6S)-5-hydroxy-3-methyl-6-propan-2-ylcyclohex-3-en-1-one.
What is the SMILES notation for (5S,6S)-5-hydroxy-3-methyl-6-propan-2-ylcyclohex-3-en-1-one?
The canonical SMILES for (5S,6S)-5-hydroxy-3-methyl-6-propan-2-ylcyclohex-3-en-1-one is CC1=C[C@H](O)[C@H](C(C)C)C(=O)C1.
What is the InChIKey of (5S,6S)-5-hydroxy-3-methyl-6-propan-2-ylcyclohex-3-en-1-one?
The InChIKey is ORXOHVOZOHQUKA-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H16O2/c1-6(2)10-8(11)4-7(3)5-9(10)12/h4,6,8,10-11H,5H2,1-3H3/t8-,10-/m0/s1.
What are the key properties of (5S,6S)-5-hydroxy-3-methyl-6-propan-2-ylcyclohex-3-en-1-one?
(5S,6S)-5-hydroxy-3-methyl-6-propan-2-ylcyclohex-3-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-hydroxy-3-methyl-6-propan-2-ylcyclohex-3-en-1-one is sourced from PubChem (CID 131005458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).