ethyl 5,10-dioxo-2,2,3,3,4,4,6,6-octakis(3-oxopentyl)dodecanoate

C54H88O12 — CID 22147655

IUPACethyl 5,10-dioxo-2,2,3,3,4,4,6,6-octakis(3-oxopentyl)dodecanoate
SMILESCCOC(=O)C(CCC(=O)CC)(CCC(=O)CC)C(CCC(=O)CC)(CCC(=O)CC)C(CCC(=O)CC)(CCC(=O)CC)C(=O)C(CCCC(=O)CC)(CCC(=O)CC)CCC(=O)CC
InChIInChI=1S/C54H88O12/c1-11-40(55)22-21-31-51(32-23-41(56)12-2,33-24-42(57)13-3)49(64)52(34-25-43(58)14-4,35-26-44(59)15-5)54(38-29-47(62)18-8,39-30-48(63)19-9)53(50(65)66-20-10,36-27-45(60)16-6)37-28-46(61)17-7/h11-39H2,1-10H3
InChIKeyJCAVGCAYGQUHRY-UHFFFAOYSA-N
MW929.29 g/mol
LogP11.29
Rot. Bonds43

About ethyl 5,10-dioxo-2,2,3,3,4,4,6,6-octakis(3-oxopentyl)dodecanoate

ethyl 5,10-dioxo-2,2,3,3,4,4,6,6-octakis(3-oxopentyl)dodecanoate (PubChem CID 22147655) has the molecular formula C54H88O12 and a molecular weight of 929.29 g/mol. Its IUPAC name is ethyl 5,10-dioxo-2,2,3,3,4,4,6,6-octakis(3-oxopentyl)dodecanoate.

Molecular Properties

Compound Nameethyl 5,10-dioxo-2,2,3,3,4,4,6,6-octakis(3-oxopentyl)dodecanoate
PubChem CID22147655
Molecular FormulaC54H88O12
Molecular Weight929.29 g/mol
Exact Mass928.63
IUPAC Nameethyl 5,10-dioxo-2,2,3,3,4,4,6,6-octakis(3-oxopentyl)dodecanoate
SMILESCCOC(=O)C(CCC(=O)CC)(CCC(=O)CC)C(CCC(=O)CC)(CCC(=O)CC)C(CCC(=O)CC)(CCC(=O)CC)C(=O)C(CCCC(=O)CC)(CCC(=O)CC)CCC(=O)CC
InChIInChI=1S/C54H88O12/c1-11-40(55)22-21-31-51(32-23-41(56)12-2,33-24-42(57)13-3)49(64)52(34-25-43(58)14-4,35-26-44(59)15-5)54(38-29-47(62)18-8,39-30-48(63)19-9)53(50(65)66-20-10,36-27-45(60)16-6)37-28-46(61)17-7/h11-39H2,1-10H3
InChIKeyJCAVGCAYGQUHRY-UHFFFAOYSA-N
XLogP11.29
TPSA197.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds43
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.29
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,10-dioxo-2,2,3,3,4,4,6,6-octakis(3-oxopentyl)dodecanoate?
The IUPAC name of ethyl 5,10-dioxo-2,2,3,3,4,4,6,6-octakis(3-oxopentyl)dodecanoate (CID 22147655) is ethyl 5,10-dioxo-2,2,3,3,4,4,6,6-octakis(3-oxopentyl)dodecanoate.
What is the SMILES notation for ethyl 5,10-dioxo-2,2,3,3,4,4,6,6-octakis(3-oxopentyl)dodecanoate?
The canonical SMILES for ethyl 5,10-dioxo-2,2,3,3,4,4,6,6-octakis(3-oxopentyl)dodecanoate is CCOC(=O)C(CCC(=O)CC)(CCC(=O)CC)C(CCC(=O)CC)(CCC(=O)CC)C(CCC(=O)CC)(CCC(=O)CC)C(=O)C(CCCC(=O)CC)(CCC(=O)CC)CCC(=O)CC.
What is the InChIKey of ethyl 5,10-dioxo-2,2,3,3,4,4,6,6-octakis(3-oxopentyl)dodecanoate?
The InChIKey is JCAVGCAYGQUHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H88O12/c1-11-40(55)22-21-31-51(32-23-41(56)12-2,33-24-42(57)13-3)49(64)52(34-25-43(58)14-4,35-26-44(59)15-5)54(38-29-47(62)18-8,39-30-48(63)19-9)53(50(65)66-20-10,36-27-45(60)16-6)37-28-46(61)17-7/h11-39H2,1-10H3.
What are the key properties of ethyl 5,10-dioxo-2,2,3,3,4,4,6,6-octakis(3-oxopentyl)dodecanoate?
ethyl 5,10-dioxo-2,2,3,3,4,4,6,6-octakis(3-oxopentyl)dodecanoate has a molecular weight of 929.29 g/mol, XLogP of 11.29, 43 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,10-dioxo-2,2,3,3,4,4,6,6-octakis(3-oxopentyl)dodecanoate is sourced from PubChem (CID 22147655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).