methyl 8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoate

C22H32O11 — CID 71047814

IUPACmethyl 8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoate
SMILESCOC(=O)CCCCCCCC1OC(=O)OC1CC1OC(=O)OC1CCC1OC(=O)OC1C
InChIInChI=1S/C22H32O11/c1-13-14(29-20(24)28-13)10-11-16-18(33-22(26)31-16)12-17-15(30-21(25)32-17)8-6-4-3-5-7-9-19(23)27-2/h13-18H,3-12H2,1-2H3
InChIKeyXKYUGBDVNOMMCY-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.79
Rot. Bonds13

About methyl 8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoate

methyl 8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoate (PubChem CID 71047814) has the molecular formula C22H32O11 and a molecular weight of 472.49 g/mol. Its IUPAC name is methyl 8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoate
PubChem CID71047814
Molecular FormulaC22H32O11
Molecular Weight472.49 g/mol
Exact Mass472.19
IUPAC Namemethyl 8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoate
SMILESCOC(=O)CCCCCCCC1OC(=O)OC1CC1OC(=O)OC1CCC1OC(=O)OC1C
InChIInChI=1S/C22H32O11/c1-13-14(29-20(24)28-13)10-11-16-18(33-22(26)31-16)12-17-15(30-21(25)32-17)8-6-4-3-5-7-9-19(23)27-2/h13-18H,3-12H2,1-2H3
InChIKeyXKYUGBDVNOMMCY-UHFFFAOYSA-N
XLogP3.79
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoate?
The IUPAC name of methyl 8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoate (CID 71047814) is methyl 8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoate.
What is the SMILES notation for methyl 8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoate?
The canonical SMILES for methyl 8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoate is COC(=O)CCCCCCCC1OC(=O)OC1CC1OC(=O)OC1CCC1OC(=O)OC1C.
What is the InChIKey of methyl 8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoate?
The InChIKey is XKYUGBDVNOMMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O11/c1-13-14(29-20(24)28-13)10-11-16-18(33-22(26)31-16)12-17-15(30-21(25)32-17)8-6-4-3-5-7-9-19(23)27-2/h13-18H,3-12H2,1-2H3.
What are the key properties of methyl 8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoate?
methyl 8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoate has a molecular weight of 472.49 g/mol, XLogP of 3.79, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoate is sourced from PubChem (CID 71047814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).