cis-(2S,4S)-4-chloro-5,5-dimethyl-2-(2-phenylacetyl)cyclohexane-1,3-dione

C16H17ClO3 — CID 98095717

IUPACcis-(2S,4S)-4-chloro-5,5-dimethyl-2-(2-phenylacetyl)cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)[C@H](C(=O)Cc2ccccc2)C(=O)[C@H]1Cl
InChIInChI=1S/C16H17ClO3/c1-16(2)9-12(19)13(14(20)15(16)17)11(18)8-10-6-4-3-5-7-10/h3-7,13,15H,8-9H2,1-2H3/t13-,15+/m0/s1
InChIKeyIKZRJPUGMXAEHP-DZGCQCFKSA-N
MW292.76 g/mol
LogP2.59
Rot. Bonds3

About cis-(2S,4S)-4-chloro-5,5-dimethyl-2-(2-phenylacetyl)cyclohexane-1,3-dione

cis-(2S,4S)-4-chloro-5,5-dimethyl-2-(2-phenylacetyl)cyclohexane-1,3-dione (PubChem CID 98095717) has the molecular formula C16H17ClO3 and a molecular weight of 292.76 g/mol. Its IUPAC name is cis-(2S,4S)-4-chloro-5,5-dimethyl-2-(2-phenylacetyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Namecis-(2S,4S)-4-chloro-5,5-dimethyl-2-(2-phenylacetyl)cyclohexane-1,3-dione
PubChem CID98095717
Molecular FormulaC16H17ClO3
Molecular Weight292.76 g/mol
Exact Mass292.09
IUPAC Namecis-(2S,4S)-4-chloro-5,5-dimethyl-2-(2-phenylacetyl)cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)[C@H](C(=O)Cc2ccccc2)C(=O)[C@H]1Cl
InChIInChI=1S/C16H17ClO3/c1-16(2)9-12(19)13(14(20)15(16)17)11(18)8-10-6-4-3-5-7-10/h3-7,13,15H,8-9H2,1-2H3/t13-,15+/m0/s1
InChIKeyIKZRJPUGMXAEHP-DZGCQCFKSA-N
XLogP2.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 52.59
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

1-methyl-5-(2-phenylacetyl)-1,3-diazinane-2,4,6-trione
CID 102461648
1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
CID 134349532
1-[(4R)-2,2-dimethyloxan-4-yl]-2-phenylethanone
CID 915167
tris(2-phenylacetic acid);rhodium
CID 11168112
copper 2-phenylacetic acid
CID 54609410
2-phenylacetic acid;silver
CID 50912513
2-phenylacetic acid;dihydrate
CID 168967514
1-(2,2-dimethylcyclopropyl)-3-phenylpropan-1-one
CID 107003801
2-phenyl-1-(3-tricyclo[3.2.1.02,4]oct-6-enyl)ethanone
CID 102493634
methyl 2-[3,5-dioxo-4-(2-phenylacetyl)oxolan-2-yl]acetate
CID 91564122
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
N-chloro-2-phenyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 87619863

Frequently Asked Questions

What is the IUPAC name of cis-(2S,4S)-4-chloro-5,5-dimethyl-2-(2-phenylacetyl)cyclohexane-1,3-dione?
The IUPAC name of cis-(2S,4S)-4-chloro-5,5-dimethyl-2-(2-phenylacetyl)cyclohexane-1,3-dione (CID 98095717) is cis-(2S,4S)-4-chloro-5,5-dimethyl-2-(2-phenylacetyl)cyclohexane-1,3-dione.
What is the SMILES notation for cis-(2S,4S)-4-chloro-5,5-dimethyl-2-(2-phenylacetyl)cyclohexane-1,3-dione?
The canonical SMILES for cis-(2S,4S)-4-chloro-5,5-dimethyl-2-(2-phenylacetyl)cyclohexane-1,3-dione is CC1(C)CC(=O)[C@H](C(=O)Cc2ccccc2)C(=O)[C@H]1Cl.
What is the InChIKey of cis-(2S,4S)-4-chloro-5,5-dimethyl-2-(2-phenylacetyl)cyclohexane-1,3-dione?
The InChIKey is IKZRJPUGMXAEHP-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H17ClO3/c1-16(2)9-12(19)13(14(20)15(16)17)11(18)8-10-6-4-3-5-7-10/h3-7,13,15H,8-9H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of cis-(2S,4S)-4-chloro-5,5-dimethyl-2-(2-phenylacetyl)cyclohexane-1,3-dione?
cis-(2S,4S)-4-chloro-5,5-dimethyl-2-(2-phenylacetyl)cyclohexane-1,3-dione has a molecular weight of 292.76 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,4S)-4-chloro-5,5-dimethyl-2-(2-phenylacetyl)cyclohexane-1,3-dione is sourced from PubChem (CID 98095717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).