1-(2-methylprop-2-enylperoxy)hexyl 2-methylprop-2-enoate

C14H24O4 — CID 20625718

IUPAC1-(2-methylprop-2-enylperoxy)hexyl 2-methylprop-2-enoate
SMILESC=C(C)COOC(CCCCC)OC(=O)C(=C)C
InChIInChI=1S/C14H24O4/c1-6-7-8-9-13(17-14(15)12(4)5)18-16-10-11(2)3/h13H,2,4,6-10H2,1,3,5H3
InChIKeyMTVQOTGADXSRIE-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.54
Rot. Bonds10

About 1-(2-methylprop-2-enylperoxy)hexyl 2-methylprop-2-enoate

1-(2-methylprop-2-enylperoxy)hexyl 2-methylprop-2-enoate (PubChem CID 20625718) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-(2-methylprop-2-enylperoxy)hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(2-methylprop-2-enylperoxy)hexyl 2-methylprop-2-enoate
PubChem CID20625718
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name1-(2-methylprop-2-enylperoxy)hexyl 2-methylprop-2-enoate
SMILESC=C(C)COOC(CCCCC)OC(=O)C(=C)C
InChIInChI=1S/C14H24O4/c1-6-7-8-9-13(17-14(15)12(4)5)18-16-10-11(2)3/h13H,2,4,6-10H2,1,3,5H3
InChIKeyMTVQOTGADXSRIE-UHFFFAOYSA-N
XLogP3.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-methylprop-2-enylperoxy)hexyl 2-methylprop-2-enoate 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 1-(2-methylprop-2-enylperoxy)hexyl 2-methylprop-2-enoate?
The IUPAC name of 1-(2-methylprop-2-enylperoxy)hexyl 2-methylprop-2-enoate (CID 20625718) is 1-(2-methylprop-2-enylperoxy)hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(2-methylprop-2-enylperoxy)hexyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(2-methylprop-2-enylperoxy)hexyl 2-methylprop-2-enoate is C=C(C)COOC(CCCCC)OC(=O)C(=C)C.
What is the InChIKey of 1-(2-methylprop-2-enylperoxy)hexyl 2-methylprop-2-enoate?
The InChIKey is MTVQOTGADXSRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-7-8-9-13(17-14(15)12(4)5)18-16-10-11(2)3/h13H,2,4,6-10H2,1,3,5H3.
What are the key properties of 1-(2-methylprop-2-enylperoxy)hexyl 2-methylprop-2-enoate?
1-(2-methylprop-2-enylperoxy)hexyl 2-methylprop-2-enoate has a molecular weight of 256.34 g/mol, XLogP of 3.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enylperoxy)hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 20625718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).