(2R)-2-hydroperoxy-2-(3-methylbut-1-en-2-yl)cyclooctan-1-one

C13H22O3 — CID 134992740

IUPAC(2R)-2-hydroperoxy-2-(3-methylbut-1-en-2-yl)cyclooctan-1-one
SMILESC=C(C(C)C)[C@]1(OO)CCCCCCC1=O
InChIInChI=1S/C13H22O3/c1-10(2)11(3)13(16-15)9-7-5-4-6-8-12(13)14/h10,15H,3-9H2,1-2H3/t13-/m1/s1
InChIKeyUKTLFETYSUVLLP-CYBMUJFWSA-N
MW226.32 g/mol
LogP3.35
Rot. Bonds3

About (2R)-2-hydroperoxy-2-(3-methylbut-1-en-2-yl)cyclooctan-1-one

(2R)-2-hydroperoxy-2-(3-methylbut-1-en-2-yl)cyclooctan-1-one (PubChem CID 134992740) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2R)-2-hydroperoxy-2-(3-methylbut-1-en-2-yl)cyclooctan-1-one.

Molecular Properties

Compound Name(2R)-2-hydroperoxy-2-(3-methylbut-1-en-2-yl)cyclooctan-1-one
PubChem CID134992740
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2R)-2-hydroperoxy-2-(3-methylbut-1-en-2-yl)cyclooctan-1-one
SMILESC=C(C(C)C)[C@]1(OO)CCCCCCC1=O
InChIInChI=1S/C13H22O3/c1-10(2)11(3)13(16-15)9-7-5-4-6-8-12(13)14/h10,15H,3-9H2,1-2H3/t13-/m1/s1
InChIKeyUKTLFETYSUVLLP-CYBMUJFWSA-N
XLogP3.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroperoxy-2-(3-methylbut-1-en-2-yl)cyclooctan-1-one?
The IUPAC name of (2R)-2-hydroperoxy-2-(3-methylbut-1-en-2-yl)cyclooctan-1-one (CID 134992740) is (2R)-2-hydroperoxy-2-(3-methylbut-1-en-2-yl)cyclooctan-1-one.
What is the SMILES notation for (2R)-2-hydroperoxy-2-(3-methylbut-1-en-2-yl)cyclooctan-1-one?
The canonical SMILES for (2R)-2-hydroperoxy-2-(3-methylbut-1-en-2-yl)cyclooctan-1-one is C=C(C(C)C)[C@]1(OO)CCCCCCC1=O.
What is the InChIKey of (2R)-2-hydroperoxy-2-(3-methylbut-1-en-2-yl)cyclooctan-1-one?
The InChIKey is UKTLFETYSUVLLP-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(2)11(3)13(16-15)9-7-5-4-6-8-12(13)14/h10,15H,3-9H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-2-hydroperoxy-2-(3-methylbut-1-en-2-yl)cyclooctan-1-one?
(2R)-2-hydroperoxy-2-(3-methylbut-1-en-2-yl)cyclooctan-1-one has a molecular weight of 226.32 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroperoxy-2-(3-methylbut-1-en-2-yl)cyclooctan-1-one is sourced from PubChem (CID 134992740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).