[1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate

C21H36O5 — CID 19960682

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(COC(=O)OC(C)(C)C)CCCCCCCCC1
InChIInChI=1S/C21H36O5/c1-17(2)18(22)24-15-21(16-25-19(23)26-20(3,4)5)13-11-9-7-6-8-10-12-14-21/h1,6-16H2,2-5H3
InChIKeyLUYKWJBQMHGZGI-UHFFFAOYSA-N
MW368.51 g/mol
LogP5.57
Rot. Bonds5

About [1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate

[1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate (PubChem CID 19960682) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate
PubChem CID19960682
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(COC(=O)OC(C)(C)C)CCCCCCCCC1
InChIInChI=1S/C21H36O5/c1-17(2)18(22)24-15-21(16-25-19(23)26-20(3,4)5)13-11-9-7-6-8-10-12-14-21/h1,6-16H2,2-5H3
InChIKeyLUYKWJBQMHGZGI-UHFFFAOYSA-N
XLogP5.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.51
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate (CID 19960682) is [1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1(COC(=O)OC(C)(C)C)CCCCCCCCC1.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate?
The InChIKey is LUYKWJBQMHGZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5/c1-17(2)18(22)24-15-21(16-25-19(23)26-20(3,4)5)13-11-9-7-6-8-10-12-14-21/h1,6-16H2,2-5H3.
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate?
[1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate has a molecular weight of 368.51 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 19960682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).