cis-(3S,4S)-2,2-dichloro-4-ethyl-3-[(2-methylpropan-2-yl)oxy]cyclopentan-1-one

C11H18Cl2O2 — CID 134879423

IUPACcis-(3S,4S)-2,2-dichloro-4-ethyl-3-[(2-methylpropan-2-yl)oxy]cyclopentan-1-one
SMILESCC[C@H]1CC(=O)C(Cl)(Cl)[C@H]1OC(C)(C)C
InChIInChI=1S/C11H18Cl2O2/c1-5-7-6-8(14)11(12,13)9(7)15-10(2,3)4/h7,9H,5-6H2,1-4H3/t7-,9-/m0/s1
InChIKeyFPAPPJJQNYHTCT-CBAPKCEASA-N
MW253.17 g/mol
LogP3.34
Rot. Bonds2

About cis-(3S,4S)-2,2-dichloro-4-ethyl-3-[(2-methylpropan-2-yl)oxy]cyclopentan-1-one

cis-(3S,4S)-2,2-dichloro-4-ethyl-3-[(2-methylpropan-2-yl)oxy]cyclopentan-1-one (PubChem CID 134879423) has the molecular formula C11H18Cl2O2 and a molecular weight of 253.17 g/mol. Its IUPAC name is cis-(3S,4S)-2,2-dichloro-4-ethyl-3-[(2-methylpropan-2-yl)oxy]cyclopentan-1-one.

Molecular Properties

Compound Namecis-(3S,4S)-2,2-dichloro-4-ethyl-3-[(2-methylpropan-2-yl)oxy]cyclopentan-1-one
PubChem CID134879423
Molecular FormulaC11H18Cl2O2
Molecular Weight253.17 g/mol
Exact Mass252.07
IUPAC Namecis-(3S,4S)-2,2-dichloro-4-ethyl-3-[(2-methylpropan-2-yl)oxy]cyclopentan-1-one
SMILESCC[C@H]1CC(=O)C(Cl)(Cl)[C@H]1OC(C)(C)C
InChIInChI=1S/C11H18Cl2O2/c1-5-7-6-8(14)11(12,13)9(7)15-10(2,3)4/h7,9H,5-6H2,1-4H3/t7-,9-/m0/s1
InChIKeyFPAPPJJQNYHTCT-CBAPKCEASA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(3S,4S)-2,2-dichloro-4-ethyl-3-[(2-methylpropan-2-yl)oxy]cyclopentan-1-one?
The IUPAC name of cis-(3S,4S)-2,2-dichloro-4-ethyl-3-[(2-methylpropan-2-yl)oxy]cyclopentan-1-one (CID 134879423) is cis-(3S,4S)-2,2-dichloro-4-ethyl-3-[(2-methylpropan-2-yl)oxy]cyclopentan-1-one.
What is the SMILES notation for cis-(3S,4S)-2,2-dichloro-4-ethyl-3-[(2-methylpropan-2-yl)oxy]cyclopentan-1-one?
The canonical SMILES for cis-(3S,4S)-2,2-dichloro-4-ethyl-3-[(2-methylpropan-2-yl)oxy]cyclopentan-1-one is CC[C@H]1CC(=O)C(Cl)(Cl)[C@H]1OC(C)(C)C.
What is the InChIKey of cis-(3S,4S)-2,2-dichloro-4-ethyl-3-[(2-methylpropan-2-yl)oxy]cyclopentan-1-one?
The InChIKey is FPAPPJJQNYHTCT-CBAPKCEASA-N. The full InChI is InChI=1S/C11H18Cl2O2/c1-5-7-6-8(14)11(12,13)9(7)15-10(2,3)4/h7,9H,5-6H2,1-4H3/t7-,9-/m0/s1.
What are the key properties of cis-(3S,4S)-2,2-dichloro-4-ethyl-3-[(2-methylpropan-2-yl)oxy]cyclopentan-1-one?
cis-(3S,4S)-2,2-dichloro-4-ethyl-3-[(2-methylpropan-2-yl)oxy]cyclopentan-1-one has a molecular weight of 253.17 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4S)-2,2-dichloro-4-ethyl-3-[(2-methylpropan-2-yl)oxy]cyclopentan-1-one is sourced from PubChem (CID 134879423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).