methyl 7-hydroperoxy-7-methylcycloheptene-1-carboxylate

C10H16O4 — CID 134989465

IUPACmethyl 7-hydroperoxy-7-methylcycloheptene-1-carboxylate
SMILESCOC(=O)C1=CCCCCC1(C)OO
InChIInChI=1S/C10H16O4/c1-10(14-12)7-5-3-4-6-8(10)9(11)13-2/h6,12H,3-5,7H2,1-2H3
InChIKeyAZJIADJSCAYHDH-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.91
Rot. Bonds2

About methyl 7-hydroperoxy-7-methylcycloheptene-1-carboxylate

methyl 7-hydroperoxy-7-methylcycloheptene-1-carboxylate (PubChem CID 134989465) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl 7-hydroperoxy-7-methylcycloheptene-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-hydroperoxy-7-methylcycloheptene-1-carboxylate
PubChem CID134989465
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl 7-hydroperoxy-7-methylcycloheptene-1-carboxylate
SMILESCOC(=O)C1=CCCCCC1(C)OO
InChIInChI=1S/C10H16O4/c1-10(14-12)7-5-3-4-6-8(10)9(11)13-2/h6,12H,3-5,7H2,1-2H3
InChIKeyAZJIADJSCAYHDH-UHFFFAOYSA-N
XLogP1.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.91
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 methyl 7-hydroperoxy-7-methylcycloheptene-1-carboxylate?
The IUPAC name of methyl 7-hydroperoxy-7-methylcycloheptene-1-carboxylate (CID 134989465) is methyl 7-hydroperoxy-7-methylcycloheptene-1-carboxylate.
What is the SMILES notation for methyl 7-hydroperoxy-7-methylcycloheptene-1-carboxylate?
The canonical SMILES for methyl 7-hydroperoxy-7-methylcycloheptene-1-carboxylate is COC(=O)C1=CCCCCC1(C)OO.
What is the InChIKey of methyl 7-hydroperoxy-7-methylcycloheptene-1-carboxylate?
The InChIKey is AZJIADJSCAYHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-10(14-12)7-5-3-4-6-8(10)9(11)13-2/h6,12H,3-5,7H2,1-2H3.
What are the key properties of methyl 7-hydroperoxy-7-methylcycloheptene-1-carboxylate?
methyl 7-hydroperoxy-7-methylcycloheptene-1-carboxylate has a molecular weight of 200.23 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroperoxy-7-methylcycloheptene-1-carboxylate is sourced from PubChem (CID 134989465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).