trans-(2R,4S)-2-(1,3-dichloro-2-hydroxypropan-2-yl)-4-methylcyclopentan-1-one

C9H14Cl2O2 — CID 100961281

IUPACtrans-(2R,4S)-2-(1,3-dichloro-2-hydroxypropan-2-yl)-4-methylcyclopentan-1-one
SMILESC[C@@H]1CC(=O)[C@@H](C(O)(CCl)CCl)C1
InChIInChI=1S/C9H14Cl2O2/c1-6-2-7(8(12)3-6)9(13,4-10)5-11/h6-7,13H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyCXGCEZCCUISWNB-BQBZGAKWSA-N
MW225.11 g/mol
LogP1.81
Rot. Bonds3

About trans-(2R,4S)-2-(1,3-dichloro-2-hydroxypropan-2-yl)-4-methylcyclopentan-1-one

trans-(2R,4S)-2-(1,3-dichloro-2-hydroxypropan-2-yl)-4-methylcyclopentan-1-one (PubChem CID 100961281) has the molecular formula C9H14Cl2O2 and a molecular weight of 225.11 g/mol. Its IUPAC name is trans-(2R,4S)-2-(1,3-dichloro-2-hydroxypropan-2-yl)-4-methylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,4S)-2-(1,3-dichloro-2-hydroxypropan-2-yl)-4-methylcyclopentan-1-one
PubChem CID100961281
Molecular FormulaC9H14Cl2O2
Molecular Weight225.11 g/mol
Exact Mass224.04
IUPAC Nametrans-(2R,4S)-2-(1,3-dichloro-2-hydroxypropan-2-yl)-4-methylcyclopentan-1-one
SMILESC[C@@H]1CC(=O)[C@@H](C(O)(CCl)CCl)C1
InChIInChI=1S/C9H14Cl2O2/c1-6-2-7(8(12)3-6)9(13,4-10)5-11/h6-7,13H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyCXGCEZCCUISWNB-BQBZGAKWSA-N
XLogP1.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.11
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one
CID 15563355
2-ethyl-4-methylcyclopentan-1-one
CID 12501280
cis-(2R,5R)-2-(2,4-dimethylpent-4-en-2-yl)-5-methylcyclohexan-1-one
CID 11572009
3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one
CID 130037737
5-methyl-2-[(4-methyl-2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione
CID 2748015
trans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one
CID 11694263
6-methyl-2-(trifluoromethyl)cycloheptan-1-one
CID 102394139
cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate
CID 34177212
2-(2-cyclopropylpropan-2-yl)-5-methylcyclohexan-1-one
CID 64765340
4,7,7-trimethylbicyclo[4.1.0]heptan-2-one
CID 85303553
(E)-5-methyl-5-(4-methyl-2-oxocyclohexyl)hex-2-enoic acid
CID 14195347
5-methyl-2-(2-methyl-4-propan-2-ylsulfonylbutan-2-yl)cyclohexan-1-one
CID 106732173

Frequently Asked Questions

What is the IUPAC name of trans-(2R,4S)-2-(1,3-dichloro-2-hydroxypropan-2-yl)-4-methylcyclopentan-1-one?
The IUPAC name of trans-(2R,4S)-2-(1,3-dichloro-2-hydroxypropan-2-yl)-4-methylcyclopentan-1-one (CID 100961281) is trans-(2R,4S)-2-(1,3-dichloro-2-hydroxypropan-2-yl)-4-methylcyclopentan-1-one.
What is the SMILES notation for trans-(2R,4S)-2-(1,3-dichloro-2-hydroxypropan-2-yl)-4-methylcyclopentan-1-one?
The canonical SMILES for trans-(2R,4S)-2-(1,3-dichloro-2-hydroxypropan-2-yl)-4-methylcyclopentan-1-one is C[C@@H]1CC(=O)[C@@H](C(O)(CCl)CCl)C1.
What is the InChIKey of trans-(2R,4S)-2-(1,3-dichloro-2-hydroxypropan-2-yl)-4-methylcyclopentan-1-one?
The InChIKey is CXGCEZCCUISWNB-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H14Cl2O2/c1-6-2-7(8(12)3-6)9(13,4-10)5-11/h6-7,13H,2-5H2,1H3/t6-,7-/m0/s1.
What are the key properties of trans-(2R,4S)-2-(1,3-dichloro-2-hydroxypropan-2-yl)-4-methylcyclopentan-1-one?
trans-(2R,4S)-2-(1,3-dichloro-2-hydroxypropan-2-yl)-4-methylcyclopentan-1-one has a molecular weight of 225.11 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,4S)-2-(1,3-dichloro-2-hydroxypropan-2-yl)-4-methylcyclopentan-1-one is sourced from PubChem (CID 100961281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).