(4S)-4-hydroxy-2,3,6,6-tetramethylcyclohex-2-en-1-one

C10H16O2 — CID 58913857

IUPAC(4S)-4-hydroxy-2,3,6,6-tetramethylcyclohex-2-en-1-one
SMILESCC1=C(C)[C@@H](O)CC(C)(C)C1=O
InChIInChI=1S/C10H16O2/c1-6-7(2)9(12)10(3,4)5-8(6)11/h8,11H,5H2,1-4H3/t8-/m0/s1
InChIKeySGVBXOOXZNUIHT-QMMMGPOBSA-N
MW168.24 g/mol
LogP1.68
Rot. Bonds

About (4S)-4-hydroxy-2,3,6,6-tetramethylcyclohex-2-en-1-one

(4S)-4-hydroxy-2,3,6,6-tetramethylcyclohex-2-en-1-one (PubChem CID 58913857) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (4S)-4-hydroxy-2,3,6,6-tetramethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-2,3,6,6-tetramethylcyclohex-2-en-1-one
PubChem CID58913857
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(4S)-4-hydroxy-2,3,6,6-tetramethylcyclohex-2-en-1-one
SMILESCC1=C(C)[C@@H](O)CC(C)(C)C1=O
InChIInChI=1S/C10H16O2/c1-6-7(2)9(12)10(3,4)5-8(6)11/h8,11H,5H2,1-4H3/t8-/m0/s1
InChIKeySGVBXOOXZNUIHT-QMMMGPOBSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
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

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Related Compounds

(4S)-4-hydroxy-3-methoxy-2,6,6-trimethylcyclohex-2-en-1-one
CID 58913849
3-ethynyl-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
CID 85377420
6-hydroxy-2,4,4-trimethyl-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-one
CID 143126972
(5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione
CID 170009983
6-hydroxy-2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
CID 71188518
6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 57123282
(6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-2-tributylstannylethenyl]cyclohex-2-en-1-one
CID 10928786
2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane
CID 143210953
2,3,4,4-tetramethylcyclohex-2-en-1-ol
CID 21015437
3-hydroxy-2,6,6-trimethyl-4-methylidenecyclohex-2-en-1-one
CID 18320262
6-hydroxy-3-[(1E,3E,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 6437645
6-hydroxy-3-[(1E,7E,9E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 173468396

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-2,3,6,6-tetramethylcyclohex-2-en-1-one?
The IUPAC name of (4S)-4-hydroxy-2,3,6,6-tetramethylcyclohex-2-en-1-one (CID 58913857) is (4S)-4-hydroxy-2,3,6,6-tetramethylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-hydroxy-2,3,6,6-tetramethylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-hydroxy-2,3,6,6-tetramethylcyclohex-2-en-1-one is CC1=C(C)[C@@H](O)CC(C)(C)C1=O.
What is the InChIKey of (4S)-4-hydroxy-2,3,6,6-tetramethylcyclohex-2-en-1-one?
The InChIKey is SGVBXOOXZNUIHT-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16O2/c1-6-7(2)9(12)10(3,4)5-8(6)11/h8,11H,5H2,1-4H3/t8-/m0/s1.
What are the key properties of (4S)-4-hydroxy-2,3,6,6-tetramethylcyclohex-2-en-1-one?
(4S)-4-hydroxy-2,3,6,6-tetramethylcyclohex-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-2,3,6,6-tetramethylcyclohex-2-en-1-one is sourced from PubChem (CID 58913857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).