2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione

C19H28O4 — CID 6919993

IUPAC2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC[C@H](C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C19H28O4/c1-6-11(16-12(20)7-18(2,3)8-13(16)21)17-14(22)9-19(4,5)10-15(17)23/h11,16,22H,6-10H2,1-5H3/t11-/m0/s1
InChIKeyYSNKCMAKCWTKQQ-NSHDSACASA-N
MW320.43 g/mol
LogP3.79
Rot. Bonds3

About 2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione

2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 6919993) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID6919993
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC[C@H](C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C19H28O4/c1-6-11(16-12(20)7-18(2,3)8-13(16)21)17-14(22)9-19(4,5)10-15(17)23/h11,16,22H,6-10H2,1-5H3/t11-/m0/s1
InChIKeyYSNKCMAKCWTKQQ-NSHDSACASA-N
XLogP3.79
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione with MolForge

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Related Compounds

2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylpropyl]-5,5-dimethylcyclohexane-1,3-dione
CID 4922296
2-[(2,3-dihydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 2837915
2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 1068868
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 4924242
2-[(R)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 1002498
2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 1105716
(2R)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioic acid
CID 919187
2-[(S)-(3-bromophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 124542848
2-[(S)-(3-chlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 5449925
ethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate
CID 3574988
2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 5052450
2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-phenylmethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 1035443

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione (CID 6919993) is 2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione is CC[C@H](C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is YSNKCMAKCWTKQQ-NSHDSACASA-N. The full InChI is InChI=1S/C19H28O4/c1-6-11(16-12(20)7-18(2,3)8-13(16)21)17-14(22)9-19(4,5)10-15(17)23/h11,16,22H,6-10H2,1-5H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 320.43 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 6919993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).