(4R)-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-one

C9H14O3 — CID 162878501

IUPAC(4R)-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-one
SMILESCC(C)(O)[C@]1(O)C=CC(=O)CC1
InChIInChI=1S/C9H14O3/c1-8(2,11)9(12)5-3-7(10)4-6-9/h3,5,11-12H,4,6H2,1-2H3/t9-/m0/s1
InChIKeyPPUIVANKQVBONX-VIFPVBQESA-N
MW170.21 g/mol
LogP0.41
Rot. Bonds1

About (4R)-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-one

(4R)-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-one (PubChem CID 162878501) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4R)-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R)-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-one
PubChem CID162878501
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4R)-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-one
SMILESCC(C)(O)[C@]1(O)C=CC(=O)CC1
InChIInChI=1S/C9H14O3/c1-8(2,11)9(12)5-3-7(10)4-6-9/h3,5,11-12H,4,6H2,1-2H3/t9-/m0/s1
InChIKeyPPUIVANKQVBONX-VIFPVBQESA-N
XLogP0.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Indicumenone
CID 46173956
(5R)-5-[(E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one
CID 162965196
4-Hydroxy-crypton
CID 85807708
4-Hydroxy-4-(1-methyl-octyl)-cyclohex-2-enone
CID 86053690
4-Hydroxy-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-one
CID 11600745
2-Cyclohexen-1-one, 4-(1-hydroxy-1-methylethyl)-
CID 15102688
4-Tert-butyl-4-hydroxycyclohex-2-en-1-one
CID 54100712
4-(2-Hydroxypropan-2-yl)-4-methylcyclohex-2-en-1-one
CID 58388193
5-(2,6-Dihydroxy-6-methylhept-4-en-2-yl)-2-methylcyclohex-2-en-1-one
CID 75144793
(4R)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-one
CID 130933157
(4S)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-one
CID 156775234
(4R)-4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)cyclohex-2-en-1-one
CID 156775240

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of (4R)-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-one (CID 162878501) is (4R)-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for (4R)-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for (4R)-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-one is CC(C)(O)[C@]1(O)C=CC(=O)CC1.
What is the InChIKey of (4R)-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-one?
The InChIKey is PPUIVANKQVBONX-VIFPVBQESA-N. The full InChI is InChI=1S/C9H14O3/c1-8(2,11)9(12)5-3-7(10)4-6-9/h3,5,11-12H,4,6H2,1-2H3/t9-/m0/s1.
What are the key properties of (4R)-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-one?
(4R)-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-one has a molecular weight of 170.21 g/mol, XLogP of 0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 162878501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).