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

C41H76O5 — CID 19960681

IUPACbis(cyclodecane);[1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate
SMILESC1CCCCCCCCC1.C1CCCCCCCCC1.C=C(C)C(=O)OCC1(COC(=O)OC(C)(C)C)CCCCCCCCC1
InChIInChI=1S/C21H36O5.2C10H20/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;2*1-2-4-6-8-10-9-7-5-3-1/h1,6-16H2,2-5H3;2*1-10H2
InChIKeyKNFGKFLXWAVPOV-UHFFFAOYSA-N
MW649.05 g/mol
LogP13.37
Rot. Bonds5

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

bis(cyclodecane);[1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate (PubChem CID 19960681) has the molecular formula C41H76O5 and a molecular weight of 649.05 g/mol. Its IUPAC name is bis(cyclodecane);[1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebis(cyclodecane);[1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate
PubChem CID19960681
Molecular FormulaC41H76O5
Molecular Weight649.05 g/mol
Exact Mass648.57
IUPAC Namebis(cyclodecane);[1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate
SMILESC1CCCCCCCCC1.C1CCCCCCCCC1.C=C(C)C(=O)OCC1(COC(=O)OC(C)(C)C)CCCCCCCCC1
InChIInChI=1S/C21H36O5.2C10H20/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;2*1-2-4-6-8-10-9-7-5-3-1/h1,6-16H2,2-5H3;2*1-10H2
InChIKeyKNFGKFLXWAVPOV-UHFFFAOYSA-N
XLogP13.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.05
LogP ≤ 513.37
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 bis(cyclodecane);[1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate?
The IUPAC name of bis(cyclodecane);[1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate (CID 19960681) is bis(cyclodecane);[1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for bis(cyclodecane);[1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for bis(cyclodecane);[1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate is C1CCCCCCCCC1.C1CCCCCCCCC1.C=C(C)C(=O)OCC1(COC(=O)OC(C)(C)C)CCCCCCCCC1.
What is the InChIKey of bis(cyclodecane);[1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate?
The InChIKey is KNFGKFLXWAVPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5.2C10H20/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;2*1-2-4-6-8-10-9-7-5-3-1/h1,6-16H2,2-5H3;2*1-10H2.
What are the key properties of bis(cyclodecane);[1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate?
bis(cyclodecane);[1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate has a molecular weight of 649.05 g/mol, XLogP of 13.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclodecane);[1-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]cyclodecyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 19960681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).