(4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one

C10H16O2 — CID 22215384

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

About (4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one

(4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one (PubChem CID 22215384) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one
PubChem CID22215384
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one
SMILESCC1=CC(=O)[C@H](C(C)C)C[C@H]1O
InChIInChI=1S/C10H16O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4,6,8-9,11H,5H2,1-3H3/t8-,9+/m0/s1
InChIKeyHEJGMQATUPGCRD-DTWKUNHWSA-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

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of (4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one (CID 22215384) is (4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one is CC1=CC(=O)[C@H](C(C)C)C[C@H]1O.
What is the InChIKey of (4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is HEJGMQATUPGCRD-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H16O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4,6,8-9,11H,5H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of (4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one?
(4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-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 (4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 22215384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).