(3S)-3-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-5,5-dimethylhexane-2,4-dione

C19H28O3 — CID 102390366

IUPAC(3S)-3-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-5,5-dimethylhexane-2,4-dione
SMILESCOc1ccc([C@H](C(C)C)[C@@H](C(C)=O)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H28O3/c1-12(2)16(14-8-10-15(22-7)11-9-14)17(13(3)20)18(21)19(4,5)6/h8-12,16-17H,1-7H3/t16-,17+/m0/s1
InChIKeyGIRJQNFGJOXUIB-DLBZAZTESA-N
MW304.43 g/mol
LogP4.26
Rot. Bonds6

About (3S)-3-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-5,5-dimethylhexane-2,4-dione

(3S)-3-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-5,5-dimethylhexane-2,4-dione (PubChem CID 102390366) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-5,5-dimethylhexane-2,4-dione.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-5,5-dimethylhexane-2,4-dione
PubChem CID102390366
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(3S)-3-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-5,5-dimethylhexane-2,4-dione
SMILESCOc1ccc([C@H](C(C)C)[C@@H](C(C)=O)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H28O3/c1-12(2)16(14-8-10-15(22-7)11-9-14)17(13(3)20)18(21)19(4,5)6/h8-12,16-17H,1-7H3/t16-,17+/m0/s1
InChIKeyGIRJQNFGJOXUIB-DLBZAZTESA-N
XLogP4.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-2,4,4-trimethylpentan-3-one
CID 13299699
1-hydroxy-1-(4-methoxyphenyl)propan-2-one
CID 10080999
(3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 129403910
N-[1-(4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 17330111
(1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one
CID 86318456
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpropan-2-amine
CID 58628220
methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate
CID 102207453
3-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2,3-trimethylbutanamide
CID 81363369
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-5,5-dimethylhexane-2,4-dione?
The IUPAC name of (3S)-3-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-5,5-dimethylhexane-2,4-dione (CID 102390366) is (3S)-3-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-5,5-dimethylhexane-2,4-dione.
What is the SMILES notation for (3S)-3-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-5,5-dimethylhexane-2,4-dione?
The canonical SMILES for (3S)-3-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-5,5-dimethylhexane-2,4-dione is COc1ccc([C@H](C(C)C)[C@@H](C(C)=O)C(=O)C(C)(C)C)cc1.
What is the InChIKey of (3S)-3-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-5,5-dimethylhexane-2,4-dione?
The InChIKey is GIRJQNFGJOXUIB-DLBZAZTESA-N. The full InChI is InChI=1S/C19H28O3/c1-12(2)16(14-8-10-15(22-7)11-9-14)17(13(3)20)18(21)19(4,5)6/h8-12,16-17H,1-7H3/t16-,17+/m0/s1.
What are the key properties of (3S)-3-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-5,5-dimethylhexane-2,4-dione?
(3S)-3-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-5,5-dimethylhexane-2,4-dione has a molecular weight of 304.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-5,5-dimethylhexane-2,4-dione is sourced from PubChem (CID 102390366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).