3-hydroperoxy-2-methyl-5-propyl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-triene

C10H12O4 — CID 141174066

IUPAC3-hydroperoxy-2-methyl-5-propyl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCCCc1cc(OO)c(C)c2ooc12
InChIInChI=1S/C10H12O4/c1-3-4-7-5-8(12-11)6(2)9-10(7)14-13-9/h5,11H,3-4H2,1-2H3
InChIKeyPRTWVCDRYXERBO-UHFFFAOYSA-N
MW196.20 g/mol
LogP3.14
Rot. Bonds3

About 3-hydroperoxy-2-methyl-5-propyl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-triene

3-hydroperoxy-2-methyl-5-propyl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 141174066) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 3-hydroperoxy-2-methyl-5-propyl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-hydroperoxy-2-methyl-5-propyl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID141174066
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name3-hydroperoxy-2-methyl-5-propyl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCCCc1cc(OO)c(C)c2ooc12
InChIInChI=1S/C10H12O4/c1-3-4-7-5-8(12-11)6(2)9-10(7)14-13-9/h5,11H,3-4H2,1-2H3
InChIKeyPRTWVCDRYXERBO-UHFFFAOYSA-N
XLogP3.14
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-hydroperoxy-2-methyl-5-propyl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-hydroperoxy-2-methyl-5-propyl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-triene (CID 141174066) is 3-hydroperoxy-2-methyl-5-propyl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-hydroperoxy-2-methyl-5-propyl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-hydroperoxy-2-methyl-5-propyl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-triene is CCCc1cc(OO)c(C)c2ooc12.
What is the InChIKey of 3-hydroperoxy-2-methyl-5-propyl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is PRTWVCDRYXERBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-4-7-5-8(12-11)6(2)9-10(7)14-13-9/h5,11H,3-4H2,1-2H3.
What are the key properties of 3-hydroperoxy-2-methyl-5-propyl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-triene?
3-hydroperoxy-2-methyl-5-propyl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 196.20 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-2-methyl-5-propyl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 141174066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).