(2S)-2-[(E)-but-2-enyl]-2-methyl-5-propan-2-ylcyclopentan-1-one

C13H22O — CID 45098750

IUPAC(2S)-2-[(E)-but-2-enyl]-2-methyl-5-propan-2-ylcyclopentan-1-one
SMILESC/C=C/C[C@]1(C)CCC(C(C)C)C1=O
InChIInChI=1S/C13H22O/c1-5-6-8-13(4)9-7-11(10(2)3)12(13)14/h5-6,10-11H,7-9H2,1-4H3/b6-5+/t11?,13-/m1/s1
InChIKeyJLQAPIHTUXUZRB-YKVUVKQXSA-N
MW194.32 g/mol
LogP3.59
Rot. Bonds3

About (2S)-2-[(E)-but-2-enyl]-2-methyl-5-propan-2-ylcyclopentan-1-one

(2S)-2-[(E)-but-2-enyl]-2-methyl-5-propan-2-ylcyclopentan-1-one (PubChem CID 45098750) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (2S)-2-[(E)-but-2-enyl]-2-methyl-5-propan-2-ylcyclopentan-1-one.

Molecular Properties

Compound Name(2S)-2-[(E)-but-2-enyl]-2-methyl-5-propan-2-ylcyclopentan-1-one
PubChem CID45098750
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(2S)-2-[(E)-but-2-enyl]-2-methyl-5-propan-2-ylcyclopentan-1-one
SMILESC/C=C/C[C@]1(C)CCC(C(C)C)C1=O
InChIInChI=1S/C13H22O/c1-5-6-8-13(4)9-7-11(10(2)3)12(13)14/h5-6,10-11H,7-9H2,1-4H3/b6-5+/t11?,13-/m1/s1
InChIKeyJLQAPIHTUXUZRB-YKVUVKQXSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-but-2-enyl]-2-methyl-5-propan-2-ylcyclopentan-1-one?
The IUPAC name of (2S)-2-[(E)-but-2-enyl]-2-methyl-5-propan-2-ylcyclopentan-1-one (CID 45098750) is (2S)-2-[(E)-but-2-enyl]-2-methyl-5-propan-2-ylcyclopentan-1-one.
What is the SMILES notation for (2S)-2-[(E)-but-2-enyl]-2-methyl-5-propan-2-ylcyclopentan-1-one?
The canonical SMILES for (2S)-2-[(E)-but-2-enyl]-2-methyl-5-propan-2-ylcyclopentan-1-one is C/C=C/C[C@]1(C)CCC(C(C)C)C1=O.
What is the InChIKey of (2S)-2-[(E)-but-2-enyl]-2-methyl-5-propan-2-ylcyclopentan-1-one?
The InChIKey is JLQAPIHTUXUZRB-YKVUVKQXSA-N. The full InChI is InChI=1S/C13H22O/c1-5-6-8-13(4)9-7-11(10(2)3)12(13)14/h5-6,10-11H,7-9H2,1-4H3/b6-5+/t11?,13-/m1/s1.
What are the key properties of (2S)-2-[(E)-but-2-enyl]-2-methyl-5-propan-2-ylcyclopentan-1-one?
(2S)-2-[(E)-but-2-enyl]-2-methyl-5-propan-2-ylcyclopentan-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-but-2-enyl]-2-methyl-5-propan-2-ylcyclopentan-1-one is sourced from PubChem (CID 45098750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).