5-hydroperoxy-5-methoxy-2-methylhex-1-ene

C8H16O3 — CID 10487175

IUPAC5-hydroperoxy-5-methoxy-2-methylhex-1-ene
SMILESC=C(C)CCC(C)(OC)OO
InChIInChI=1S/C8H16O3/c1-7(2)5-6-8(3,10-4)11-9/h9H,1,5-6H2,2-4H3
InChIKeyGNKPBEGOGRJUKZ-UHFFFAOYSA-N
MW160.21 g/mol
LogP2.19
Rot. Bonds5

About 5-hydroperoxy-5-methoxy-2-methylhex-1-ene

5-hydroperoxy-5-methoxy-2-methylhex-1-ene (PubChem CID 10487175) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 5-hydroperoxy-5-methoxy-2-methylhex-1-ene.

Molecular Properties

Compound Name5-hydroperoxy-5-methoxy-2-methylhex-1-ene
PubChem CID10487175
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name5-hydroperoxy-5-methoxy-2-methylhex-1-ene
SMILESC=C(C)CCC(C)(OC)OO
InChIInChI=1S/C8H16O3/c1-7(2)5-6-8(3,10-4)11-9/h9H,1,5-6H2,2-4H3
InChIKeyGNKPBEGOGRJUKZ-UHFFFAOYSA-N
XLogP2.19
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 5-hydroperoxy-5-methoxy-2-methylhex-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-hydroperoxy-5-methoxy-2-methylhex-1-ene?
The IUPAC name of 5-hydroperoxy-5-methoxy-2-methylhex-1-ene (CID 10487175) is 5-hydroperoxy-5-methoxy-2-methylhex-1-ene.
What is the SMILES notation for 5-hydroperoxy-5-methoxy-2-methylhex-1-ene?
The canonical SMILES for 5-hydroperoxy-5-methoxy-2-methylhex-1-ene is C=C(C)CCC(C)(OC)OO.
What is the InChIKey of 5-hydroperoxy-5-methoxy-2-methylhex-1-ene?
The InChIKey is GNKPBEGOGRJUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-7(2)5-6-8(3,10-4)11-9/h9H,1,5-6H2,2-4H3.
What are the key properties of 5-hydroperoxy-5-methoxy-2-methylhex-1-ene?
5-hydroperoxy-5-methoxy-2-methylhex-1-ene has a molecular weight of 160.21 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroperoxy-5-methoxy-2-methylhex-1-ene is sourced from PubChem (CID 10487175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).