4-methyl-1-propan-2-yl-2-[(E)-prop-1-enyl]peroxycyclohexane

C13H24O2 — CID 57025775

IUPAC4-methyl-1-propan-2-yl-2-[(E)-prop-1-enyl]peroxycyclohexane
SMILESC/C=C/OOC1CC(C)CCC1C(C)C
InChIInChI=1S/C13H24O2/c1-5-8-14-15-13-9-11(4)6-7-12(13)10(2)3/h5,8,10-13H,6-7,9H2,1-4H3/b8-5+
InChIKeyOHAJWPPIERXFNL-VMPITWQZSA-N
MW212.33 g/mol
LogP3.93
Rot. Bonds4

About 4-methyl-1-propan-2-yl-2-[(E)-prop-1-enyl]peroxycyclohexane

4-methyl-1-propan-2-yl-2-[(E)-prop-1-enyl]peroxycyclohexane (PubChem CID 57025775) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 4-methyl-1-propan-2-yl-2-[(E)-prop-1-enyl]peroxycyclohexane.

Molecular Properties

Compound Name4-methyl-1-propan-2-yl-2-[(E)-prop-1-enyl]peroxycyclohexane
PubChem CID57025775
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name4-methyl-1-propan-2-yl-2-[(E)-prop-1-enyl]peroxycyclohexane
SMILESC/C=C/OOC1CC(C)CCC1C(C)C
InChIInChI=1S/C13H24O2/c1-5-8-14-15-13-9-11(4)6-7-12(13)10(2)3/h5,8,10-13H,6-7,9H2,1-4H3/b8-5+
InChIKeyOHAJWPPIERXFNL-VMPITWQZSA-N
XLogP3.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-methyl-1-propan-2-yl-2-[(E)-prop-1-enyl]peroxycyclohexane?
The IUPAC name of 4-methyl-1-propan-2-yl-2-[(E)-prop-1-enyl]peroxycyclohexane (CID 57025775) is 4-methyl-1-propan-2-yl-2-[(E)-prop-1-enyl]peroxycyclohexane.
What is the SMILES notation for 4-methyl-1-propan-2-yl-2-[(E)-prop-1-enyl]peroxycyclohexane?
The canonical SMILES for 4-methyl-1-propan-2-yl-2-[(E)-prop-1-enyl]peroxycyclohexane is C/C=C/OOC1CC(C)CCC1C(C)C.
What is the InChIKey of 4-methyl-1-propan-2-yl-2-[(E)-prop-1-enyl]peroxycyclohexane?
The InChIKey is OHAJWPPIERXFNL-VMPITWQZSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-8-14-15-13-9-11(4)6-7-12(13)10(2)3/h5,8,10-13H,6-7,9H2,1-4H3/b8-5+.
What are the key properties of 4-methyl-1-propan-2-yl-2-[(E)-prop-1-enyl]peroxycyclohexane?
4-methyl-1-propan-2-yl-2-[(E)-prop-1-enyl]peroxycyclohexane has a molecular weight of 212.33 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propan-2-yl-2-[(E)-prop-1-enyl]peroxycyclohexane is sourced from PubChem (CID 57025775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).