[2-ethyl-1-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate

C16H26O4 — CID 121395502

IUPAC[2-ethyl-1-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OC(=O)C(=C)C)C(CC)CCCC
InChIInChI=1S/C16H26O4/c1-7-9-10-13(8-2)16(19-14(17)11(3)4)20-15(18)12(5)6/h13,16H,3,5,7-10H2,1-2,4,6H3
InChIKeyKCGYKQQAOYCAQE-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.77
Rot. Bonds9

About [2-ethyl-1-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate

[2-ethyl-1-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate (PubChem CID 121395502) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is [2-ethyl-1-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-ethyl-1-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate
PubChem CID121395502
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name[2-ethyl-1-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OC(=O)C(=C)C)C(CC)CCCC
InChIInChI=1S/C16H26O4/c1-7-9-10-13(8-2)16(19-14(17)11(3)4)20-15(18)12(5)6/h13,16H,3,5,7-10H2,1-2,4,6H3
InChIKeyKCGYKQQAOYCAQE-UHFFFAOYSA-N
XLogP3.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-1-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate?
The IUPAC name of [2-ethyl-1-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate (CID 121395502) is [2-ethyl-1-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-ethyl-1-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-ethyl-1-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(OC(=O)C(=C)C)C(CC)CCCC.
What is the InChIKey of [2-ethyl-1-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate?
The InChIKey is KCGYKQQAOYCAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-7-9-10-13(8-2)16(19-14(17)11(3)4)20-15(18)12(5)6/h13,16H,3,5,7-10H2,1-2,4,6H3.
What are the key properties of [2-ethyl-1-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate?
[2-ethyl-1-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate has a molecular weight of 282.38 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-1-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 121395502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).