cis-(2S,5R)-2-(2,2-dimethylpropanoyl)-5-methylcyclopentan-1-one

C11H18O2 — CID 71374448

IUPACcis-(2S,5R)-2-(2,2-dimethylpropanoyl)-5-methylcyclopentan-1-one
SMILESC[C@@H]1CC[C@H](C(=O)C(C)(C)C)C1=O
InChIInChI=1S/C11H18O2/c1-7-5-6-8(9(7)12)10(13)11(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m1/s1
InChIKeyANOOWFJNRBSPBT-SFYZADRCSA-N
MW182.26 g/mol
LogP2.22
Rot. Bonds1

About cis-(2S,5R)-2-(2,2-dimethylpropanoyl)-5-methylcyclopentan-1-one

cis-(2S,5R)-2-(2,2-dimethylpropanoyl)-5-methylcyclopentan-1-one (PubChem CID 71374448) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is cis-(2S,5R)-2-(2,2-dimethylpropanoyl)-5-methylcyclopentan-1-one.

Molecular Properties

Compound Namecis-(2S,5R)-2-(2,2-dimethylpropanoyl)-5-methylcyclopentan-1-one
PubChem CID71374448
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namecis-(2S,5R)-2-(2,2-dimethylpropanoyl)-5-methylcyclopentan-1-one
SMILESC[C@@H]1CC[C@H](C(=O)C(C)(C)C)C1=O
InChIInChI=1S/C11H18O2/c1-7-5-6-8(9(7)12)10(13)11(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m1/s1
InChIKeyANOOWFJNRBSPBT-SFYZADRCSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(2S,5R)-2-(2,2-dimethylpropanoyl)-5-methylcyclopentan-1-one?
The IUPAC name of cis-(2S,5R)-2-(2,2-dimethylpropanoyl)-5-methylcyclopentan-1-one (CID 71374448) is cis-(2S,5R)-2-(2,2-dimethylpropanoyl)-5-methylcyclopentan-1-one.
What is the SMILES notation for cis-(2S,5R)-2-(2,2-dimethylpropanoyl)-5-methylcyclopentan-1-one?
The canonical SMILES for cis-(2S,5R)-2-(2,2-dimethylpropanoyl)-5-methylcyclopentan-1-one is C[C@@H]1CC[C@H](C(=O)C(C)(C)C)C1=O.
What is the InChIKey of cis-(2S,5R)-2-(2,2-dimethylpropanoyl)-5-methylcyclopentan-1-one?
The InChIKey is ANOOWFJNRBSPBT-SFYZADRCSA-N. The full InChI is InChI=1S/C11H18O2/c1-7-5-6-8(9(7)12)10(13)11(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m1/s1.
What are the key properties of cis-(2S,5R)-2-(2,2-dimethylpropanoyl)-5-methylcyclopentan-1-one?
cis-(2S,5R)-2-(2,2-dimethylpropanoyl)-5-methylcyclopentan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,5R)-2-(2,2-dimethylpropanoyl)-5-methylcyclopentan-1-one is sourced from PubChem (CID 71374448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).