3-(1-hydroperoxy-2-methylbutyl)-3-methyloxolan-2-one

C10H18O4 — CID 20580301

IUPAC3-(1-hydroperoxy-2-methylbutyl)-3-methyloxolan-2-one
SMILESCCC(C)C(OO)C1(C)CCOC1=O
InChIInChI=1S/C10H18O4/c1-4-7(2)8(14-12)10(3)5-6-13-9(10)11/h7-8,12H,4-6H2,1-3H3
InChIKeyNIMVMWJZLYPSRQ-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.84
Rot. Bonds4

About 3-(1-hydroperoxy-2-methylbutyl)-3-methyloxolan-2-one

3-(1-hydroperoxy-2-methylbutyl)-3-methyloxolan-2-one (PubChem CID 20580301) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-(1-hydroperoxy-2-methylbutyl)-3-methyloxolan-2-one.

Molecular Properties

Compound Name3-(1-hydroperoxy-2-methylbutyl)-3-methyloxolan-2-one
PubChem CID20580301
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name3-(1-hydroperoxy-2-methylbutyl)-3-methyloxolan-2-one
SMILESCCC(C)C(OO)C1(C)CCOC1=O
InChIInChI=1S/C10H18O4/c1-4-7(2)8(14-12)10(3)5-6-13-9(10)11/h7-8,12H,4-6H2,1-3H3
InChIKeyNIMVMWJZLYPSRQ-UHFFFAOYSA-N
XLogP1.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.84
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-(1-hydroperoxy-2-methylbutyl)-3-methyloxolan-2-one?
The IUPAC name of 3-(1-hydroperoxy-2-methylbutyl)-3-methyloxolan-2-one (CID 20580301) is 3-(1-hydroperoxy-2-methylbutyl)-3-methyloxolan-2-one.
What is the SMILES notation for 3-(1-hydroperoxy-2-methylbutyl)-3-methyloxolan-2-one?
The canonical SMILES for 3-(1-hydroperoxy-2-methylbutyl)-3-methyloxolan-2-one is CCC(C)C(OO)C1(C)CCOC1=O.
What is the InChIKey of 3-(1-hydroperoxy-2-methylbutyl)-3-methyloxolan-2-one?
The InChIKey is NIMVMWJZLYPSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-7(2)8(14-12)10(3)5-6-13-9(10)11/h7-8,12H,4-6H2,1-3H3.
What are the key properties of 3-(1-hydroperoxy-2-methylbutyl)-3-methyloxolan-2-one?
3-(1-hydroperoxy-2-methylbutyl)-3-methyloxolan-2-one has a molecular weight of 202.25 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroperoxy-2-methylbutyl)-3-methyloxolan-2-one is sourced from PubChem (CID 20580301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).