trans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione

C13H18Cl2O3 — CID 98392613

IUPACtrans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione
SMILESCCCCC(=O)C1C(=O)[C@H](Cl)C(C)(C)[C@@H](Cl)C1=O
InChIInChI=1S/C13H18Cl2O3/c1-4-5-6-7(16)8-9(17)11(14)13(2,3)12(15)10(8)18/h8,11-12H,4-6H2,1-3H3/t11-,12-/m0/s1
InChIKeyUKAAYCSISHDROO-RYUDHWBXSA-N
MW293.19 g/mol
LogP2.75
Rot. Bonds4

About trans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione

trans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione (PubChem CID 98392613) has the molecular formula C13H18Cl2O3 and a molecular weight of 293.19 g/mol. Its IUPAC name is trans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione.

Molecular Properties

Compound Nametrans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione
PubChem CID98392613
Molecular FormulaC13H18Cl2O3
Molecular Weight293.19 g/mol
Exact Mass292.06
IUPAC Nametrans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione
SMILESCCCCC(=O)C1C(=O)[C@H](Cl)C(C)(C)[C@@H](Cl)C1=O
InChIInChI=1S/C13H18Cl2O3/c1-4-5-6-7(16)8-9(17)11(14)13(2,3)12(15)10(8)18/h8,11-12H,4-6H2,1-3H3/t11-,12-/m0/s1
InChIKeyUKAAYCSISHDROO-RYUDHWBXSA-N
XLogP2.75
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione
CID 3760153
3-hexanoyl-6-methylpyran-2,4-dione
CID 71661075
3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one
CID 21145938
1-cycloheptylpentan-1-one
CID 65399298
3-nonanoyloxolane-2,4-dione
CID 91582235
2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione
CID 100935593
(5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carbonyl) 5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carboperoxoate
CID 88605624
2-butanoylcyclopentane-1,3-dione
CID 18504539
11-chloroundecan-5-one
CID 162712825
1-(9H-xanthen-9-yl)pentan-1-one
CID 141493444
(2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione
CID 98389785
1-[4-[4-(4-pentanoylcyclohexyl)phenyl]cyclohexyl]pentan-1-one
CID 101058020

Frequently Asked Questions

What is the IUPAC name of trans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione?
The IUPAC name of trans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione (CID 98392613) is trans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione.
What is the SMILES notation for trans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione?
The canonical SMILES for trans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione is CCCCC(=O)C1C(=O)[C@H](Cl)C(C)(C)[C@@H](Cl)C1=O.
What is the InChIKey of trans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione?
The InChIKey is UKAAYCSISHDROO-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H18Cl2O3/c1-4-5-6-7(16)8-9(17)11(14)13(2,3)12(15)10(8)18/h8,11-12H,4-6H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of trans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione?
trans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione has a molecular weight of 293.19 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione is sourced from PubChem (CID 98392613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).