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

C41H76O4 — CID 19960679

IUPACbis(cyclodecane);[1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate
SMILESC1CCCCCCCCC1.C1CCCCCCCCC1.C=C(C)C(=O)OCC1(COC2CCCCO2)CCCCCCCCC1
InChIInChI=1S/C21H36O4.2C10H20/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;2*1-2-4-6-8-10-9-7-5-3-1/h19H,1,3-17H2,2H3;2*1-10H2
InChIKeyFQYLBGODZDKMQX-UHFFFAOYSA-N
MW633.06 g/mol
LogP12.96
Rot. Bonds6

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

bis(cyclodecane);[1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate (PubChem CID 19960679) has the molecular formula C41H76O4 and a molecular weight of 633.06 g/mol. Its IUPAC name is bis(cyclodecane);[1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebis(cyclodecane);[1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate
PubChem CID19960679
Molecular FormulaC41H76O4
Molecular Weight633.06 g/mol
Exact Mass632.57
IUPAC Namebis(cyclodecane);[1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate
SMILESC1CCCCCCCCC1.C1CCCCCCCCC1.C=C(C)C(=O)OCC1(COC2CCCCO2)CCCCCCCCC1
InChIInChI=1S/C21H36O4.2C10H20/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;2*1-2-4-6-8-10-9-7-5-3-1/h19H,1,3-17H2,2H3;2*1-10H2
InChIKeyFQYLBGODZDKMQX-UHFFFAOYSA-N
XLogP12.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.06
LogP ≤ 512.96
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 bis(cyclodecane);[1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate?
The IUPAC name of bis(cyclodecane);[1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate (CID 19960679) is bis(cyclodecane);[1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for bis(cyclodecane);[1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for bis(cyclodecane);[1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate is C1CCCCCCCCC1.C1CCCCCCCCC1.C=C(C)C(=O)OCC1(COC2CCCCO2)CCCCCCCCC1.
What is the InChIKey of bis(cyclodecane);[1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate?
The InChIKey is FQYLBGODZDKMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4.2C10H20/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;2*1-2-4-6-8-10-9-7-5-3-1/h19H,1,3-17H2,2H3;2*1-10H2.
What are the key properties of bis(cyclodecane);[1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate?
bis(cyclodecane);[1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate has a molecular weight of 633.06 g/mol, XLogP of 12.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclodecane);[1-(oxan-2-yloxymethyl)cyclodecyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 19960679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).