5-hydroperoxy-1-methyl-5-[(E)-3-(3-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexene

C18H28O2 — CID 88836648

IUPAC5-hydroperoxy-1-methyl-5-[(E)-3-(3-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexene
SMILESCC1=CCCC(/C(C)=C(\C)C2(OO)CCC=C(C)C2)C1
InChIInChI=1S/C18H28O2/c1-13-7-5-9-17(11-13)15(3)16(4)18(20-19)10-6-8-14(2)12-18/h7-8,17,19H,5-6,9-12H2,1-4H3/b16-15+
InChIKeyPRJYQSTVAZESKV-FOCLMDBBSA-N
MW276.42 g/mol
LogP5.43
Rot. Bonds3

About 5-hydroperoxy-1-methyl-5-[(E)-3-(3-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexene

5-hydroperoxy-1-methyl-5-[(E)-3-(3-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexene (PubChem CID 88836648) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 5-hydroperoxy-1-methyl-5-[(E)-3-(3-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexene.

Molecular Properties

Compound Name5-hydroperoxy-1-methyl-5-[(E)-3-(3-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexene
PubChem CID88836648
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name5-hydroperoxy-1-methyl-5-[(E)-3-(3-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexene
SMILESCC1=CCCC(/C(C)=C(\C)C2(OO)CCC=C(C)C2)C1
InChIInChI=1S/C18H28O2/c1-13-7-5-9-17(11-13)15(3)16(4)18(20-19)10-6-8-14(2)12-18/h7-8,17,19H,5-6,9-12H2,1-4H3/b16-15+
InChIKeyPRJYQSTVAZESKV-FOCLMDBBSA-N
XLogP5.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-hydroperoxy-1-methyl-5-[(E)-3-(3-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexene?
The IUPAC name of 5-hydroperoxy-1-methyl-5-[(E)-3-(3-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexene (CID 88836648) is 5-hydroperoxy-1-methyl-5-[(E)-3-(3-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexene.
What is the SMILES notation for 5-hydroperoxy-1-methyl-5-[(E)-3-(3-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexene?
The canonical SMILES for 5-hydroperoxy-1-methyl-5-[(E)-3-(3-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexene is CC1=CCCC(/C(C)=C(\C)C2(OO)CCC=C(C)C2)C1.
What is the InChIKey of 5-hydroperoxy-1-methyl-5-[(E)-3-(3-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexene?
The InChIKey is PRJYQSTVAZESKV-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H28O2/c1-13-7-5-9-17(11-13)15(3)16(4)18(20-19)10-6-8-14(2)12-18/h7-8,17,19H,5-6,9-12H2,1-4H3/b16-15+.
What are the key properties of 5-hydroperoxy-1-methyl-5-[(E)-3-(3-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexene?
5-hydroperoxy-1-methyl-5-[(E)-3-(3-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexene has a molecular weight of 276.42 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroperoxy-1-methyl-5-[(E)-3-(3-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexene is sourced from PubChem (CID 88836648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).