[1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate

C21H36O4 — CID 19960680

IUPAC[1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(COC2CCCCO2)CCCCCCCCC1
InChIInChI=1S/C21H36O4/c1-18(2)20(22)25-17-21(16-24-19-12-8-11-15-23-19)13-9-6-4-3-5-7-10-14-21/h19H,1,3-17H2,2H3
InChIKeyMYQMYSKWTILGPG-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.16
Rot. Bonds6

About [1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate

[1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate (PubChem CID 19960680) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is [1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate
PubChem CID19960680
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name[1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(COC2CCCCO2)CCCCCCCCC1
InChIInChI=1S/C21H36O4/c1-18(2)20(22)25-17-21(16-24-19-12-8-11-15-23-19)13-9-6-4-3-5-7-10-14-21/h19H,1,3-17H2,2H3
InChIKeyMYQMYSKWTILGPG-UHFFFAOYSA-N
XLogP5.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate (CID 19960680) is [1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1(COC2CCCCO2)CCCCCCCCC1.
What is the InChIKey of [1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate?
The InChIKey is MYQMYSKWTILGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-18(2)20(22)25-17-21(16-24-19-12-8-11-15-23-19)13-9-6-4-3-5-7-10-14-21/h19H,1,3-17H2,2H3.
What are the key properties of [1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate?
[1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate has a molecular weight of 352.52 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 19960680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).