2-hydroperoxy-2-prop-2-enyl-3,4-dihydrochromene

C12H14O3 — CID 11521300

IUPAC2-hydroperoxy-2-prop-2-enyl-3,4-dihydrochromene
SMILESC=CCC1(OO)CCc2ccccc2O1
InChIInChI=1S/C12H14O3/c1-2-8-12(15-13)9-7-10-5-3-4-6-11(10)14-12/h2-6,13H,1,7-9H2
InChIKeyZQMOZFXGYPVUMN-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.77
Rot. Bonds3

About 2-hydroperoxy-2-prop-2-enyl-3,4-dihydrochromene

2-hydroperoxy-2-prop-2-enyl-3,4-dihydrochromene (PubChem CID 11521300) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-hydroperoxy-2-prop-2-enyl-3,4-dihydrochromene.

Molecular Properties

Compound Name2-hydroperoxy-2-prop-2-enyl-3,4-dihydrochromene
PubChem CID11521300
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-hydroperoxy-2-prop-2-enyl-3,4-dihydrochromene
SMILESC=CCC1(OO)CCc2ccccc2O1
InChIInChI=1S/C12H14O3/c1-2-8-12(15-13)9-7-10-5-3-4-6-11(10)14-12/h2-6,13H,1,7-9H2
InChIKeyZQMOZFXGYPVUMN-UHFFFAOYSA-N
XLogP2.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.77
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 2-hydroperoxy-2-prop-2-enyl-3,4-dihydrochromene?
The IUPAC name of 2-hydroperoxy-2-prop-2-enyl-3,4-dihydrochromene (CID 11521300) is 2-hydroperoxy-2-prop-2-enyl-3,4-dihydrochromene.
What is the SMILES notation for 2-hydroperoxy-2-prop-2-enyl-3,4-dihydrochromene?
The canonical SMILES for 2-hydroperoxy-2-prop-2-enyl-3,4-dihydrochromene is C=CCC1(OO)CCc2ccccc2O1.
What is the InChIKey of 2-hydroperoxy-2-prop-2-enyl-3,4-dihydrochromene?
The InChIKey is ZQMOZFXGYPVUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-8-12(15-13)9-7-10-5-3-4-6-11(10)14-12/h2-6,13H,1,7-9H2.
What are the key properties of 2-hydroperoxy-2-prop-2-enyl-3,4-dihydrochromene?
2-hydroperoxy-2-prop-2-enyl-3,4-dihydrochromene has a molecular weight of 206.24 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-2-prop-2-enyl-3,4-dihydrochromene is sourced from PubChem (CID 11521300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).