4-(2-ethenyl-2-hydroperoxycyclohexyl)butan-2-one

C12H20O3 — CID 13428072

IUPAC4-(2-ethenyl-2-hydroperoxycyclohexyl)butan-2-one
SMILESC=CC1(OO)CCCCC1CCC(C)=O
InChIInChI=1S/C12H20O3/c1-3-12(15-14)9-5-4-6-11(12)8-7-10(2)13/h3,11,14H,1,4-9H2,2H3
InChIKeyUTDGMENLQFKHQL-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.96
Rot. Bonds5

About 4-(2-ethenyl-2-hydroperoxycyclohexyl)butan-2-one

4-(2-ethenyl-2-hydroperoxycyclohexyl)butan-2-one (PubChem CID 13428072) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-(2-ethenyl-2-hydroperoxycyclohexyl)butan-2-one.

Molecular Properties

Compound Name4-(2-ethenyl-2-hydroperoxycyclohexyl)butan-2-one
PubChem CID13428072
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4-(2-ethenyl-2-hydroperoxycyclohexyl)butan-2-one
SMILESC=CC1(OO)CCCCC1CCC(C)=O
InChIInChI=1S/C12H20O3/c1-3-12(15-14)9-5-4-6-11(12)8-7-10(2)13/h3,11,14H,1,4-9H2,2H3
InChIKeyUTDGMENLQFKHQL-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.96
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 4-(2-ethenyl-2-hydroperoxycyclohexyl)butan-2-one?
The IUPAC name of 4-(2-ethenyl-2-hydroperoxycyclohexyl)butan-2-one (CID 13428072) is 4-(2-ethenyl-2-hydroperoxycyclohexyl)butan-2-one.
What is the SMILES notation for 4-(2-ethenyl-2-hydroperoxycyclohexyl)butan-2-one?
The canonical SMILES for 4-(2-ethenyl-2-hydroperoxycyclohexyl)butan-2-one is C=CC1(OO)CCCCC1CCC(C)=O.
What is the InChIKey of 4-(2-ethenyl-2-hydroperoxycyclohexyl)butan-2-one?
The InChIKey is UTDGMENLQFKHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-12(15-14)9-5-4-6-11(12)8-7-10(2)13/h3,11,14H,1,4-9H2,2H3.
What are the key properties of 4-(2-ethenyl-2-hydroperoxycyclohexyl)butan-2-one?
4-(2-ethenyl-2-hydroperoxycyclohexyl)butan-2-one has a molecular weight of 212.29 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethenyl-2-hydroperoxycyclohexyl)butan-2-one is sourced from PubChem (CID 13428072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).