(3R)-3-(1-chloro-2-ethyl-2-methylbutyl)cyclopentan-1-one

C12H21ClO — CID 156690578

IUPAC(3R)-3-(1-chloro-2-ethyl-2-methylbutyl)cyclopentan-1-one
SMILESCCC(C)(CC)C(Cl)[C@@H]1CCC(=O)C1
InChIInChI=1S/C12H21ClO/c1-4-12(3,5-2)11(13)9-6-7-10(14)8-9/h9,11H,4-8H2,1-3H3/t9-,11?/m1/s1
InChIKeyGASMXMWTDJFMNZ-BFHBGLAWSA-N
MW216.75 g/mol
LogP3.79
Rot. Bonds4

About (3R)-3-(1-chloro-2-ethyl-2-methylbutyl)cyclopentan-1-one

(3R)-3-(1-chloro-2-ethyl-2-methylbutyl)cyclopentan-1-one (PubChem CID 156690578) has the molecular formula C12H21ClO and a molecular weight of 216.75 g/mol. Its IUPAC name is (3R)-3-(1-chloro-2-ethyl-2-methylbutyl)cyclopentan-1-one.

Molecular Properties

Compound Name(3R)-3-(1-chloro-2-ethyl-2-methylbutyl)cyclopentan-1-one
PubChem CID156690578
Molecular FormulaC12H21ClO
Molecular Weight216.75 g/mol
Exact Mass216.13
IUPAC Name(3R)-3-(1-chloro-2-ethyl-2-methylbutyl)cyclopentan-1-one
SMILESCCC(C)(CC)C(Cl)[C@@H]1CCC(=O)C1
InChIInChI=1S/C12H21ClO/c1-4-12(3,5-2)11(13)9-6-7-10(14)8-9/h9,11H,4-8H2,1-3H3/t9-,11?/m1/s1
InChIKeyGASMXMWTDJFMNZ-BFHBGLAWSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.75
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Chloro-3-cyclopentylpropan-2-one
CID 80146045
2-Chloro-1-(3,3,5,5-tetramethylcyclohexyl)ethan-1-one
CID 146049034
2-Chloro-1-(spiro(2.4)heptan-5-yl)ethan-1-one
CID 146155592
1-Chloro-3-{spiro[2.4]heptan-4-yl}propan-2-one
CID 154814427
2-Chloro-1-(spiro(2.4)heptan-1-yl)ethan-1-one
CID 155821063
(-)-(R)-3-(3-Chloropropyl)-4,4-dimethylcyclohexanone
CID 57336736
1-[3-(2-Chloroethyl)-2,2-dimethylcyclobutyl]ethanone
CID 57757274
3-(1-Chlorobutan-2-yl)-4-fluoro-5-methyl-3-propan-2-ylheptan-2-one
CID 53939416
1-Chloro-1-cyclohexyl-5-fluoro-4-(fluoromethyl)-4-methylpentan-3-one
CID 57122592
1-[2-(7-Chloro-6-fluoro-2-methyloctan-2-yl)cyclopropyl]ethanone
CID 134441468
4-Chloro-1-cyclopentylbutan-1-one
CID 13091615
4-Heptyl-7-chloroheptane-3-one
CID 12525261

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-chloro-2-ethyl-2-methylbutyl)cyclopentan-1-one?
The IUPAC name of (3R)-3-(1-chloro-2-ethyl-2-methylbutyl)cyclopentan-1-one (CID 156690578) is (3R)-3-(1-chloro-2-ethyl-2-methylbutyl)cyclopentan-1-one.
What is the SMILES notation for (3R)-3-(1-chloro-2-ethyl-2-methylbutyl)cyclopentan-1-one?
The canonical SMILES for (3R)-3-(1-chloro-2-ethyl-2-methylbutyl)cyclopentan-1-one is CCC(C)(CC)C(Cl)[C@@H]1CCC(=O)C1.
What is the InChIKey of (3R)-3-(1-chloro-2-ethyl-2-methylbutyl)cyclopentan-1-one?
The InChIKey is GASMXMWTDJFMNZ-BFHBGLAWSA-N. The full InChI is InChI=1S/C12H21ClO/c1-4-12(3,5-2)11(13)9-6-7-10(14)8-9/h9,11H,4-8H2,1-3H3/t9-,11?/m1/s1.
What are the key properties of (3R)-3-(1-chloro-2-ethyl-2-methylbutyl)cyclopentan-1-one?
(3R)-3-(1-chloro-2-ethyl-2-methylbutyl)cyclopentan-1-one has a molecular weight of 216.75 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-chloro-2-ethyl-2-methylbutyl)cyclopentan-1-one is sourced from PubChem (CID 156690578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).