(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one

C14H22O2 — CID 162850596

IUPAC(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)C
InChIInChI=1S/C14H22O2/c1-10(2)6-7-14(16)11(3)8-12(15)9-13(14,4)5/h6-8,10,16H,9H2,1-5H3/b7-6+/t14-/m1/s1
InChIKeyMBJNJZDFFRCPNJ-PSKZRQQASA-N
MW222.33 g/mol
LogP2.88
Rot. Bonds2

About (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one

(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one (PubChem CID 162850596) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one
PubChem CID162850596
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)C
InChIInChI=1S/C14H22O2/c1-10(2)6-7-14(16)11(3)8-12(15)9-13(14,4)5/h6-8,10,16H,9H2,1-5H3/b7-6+/t14-/m1/s1
InChIKeyMBJNJZDFFRCPNJ-PSKZRQQASA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Abscisic Acid
CID 5280896
(+/-)-Abscisic acid
CID 5375199
(2E,4E)-5-(1-Hydroxy-2,6,6-Trimethyl-4-Oxocyclohex-2-En-1-Yl)-3-Methylpenta-2,4-Dienoic Acid
CID 5375200
(S)-(+)-abscisic acid
CID 5702609
(-)-Abscisic acid
CID 643732
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 7251168
Dehydrovomifoliol
CID 688492
Vomifoliol, (+)-
CID 5280462
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one
CID 5280662
4-Hydroxy-3,5,5-Trimethylcyclohex-2-Enone
CID 566734
(4S)-4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dien-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 44584347
Abscisic aldehyde, (+)-
CID 5282224

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one?
The IUPAC name of (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one (CID 162850596) is (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)C.
What is the InChIKey of (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one?
The InChIKey is MBJNJZDFFRCPNJ-PSKZRQQASA-N. The full InChI is InChI=1S/C14H22O2/c1-10(2)6-7-14(16)11(3)8-12(15)9-13(14,4)5/h6-8,10,16H,9H2,1-5H3/b7-6+/t14-/m1/s1.
What are the key properties of (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one?
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 162850596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).