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

C22H40O6 — CID 53317999

IUPACmethyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate
SMILESCCCCCCC(CC1OCOC1CCCCCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C22H40O6/c1-4-5-6-10-13-19(28-18(2)23)16-21-20(26-17-27-21)14-11-8-7-9-12-15-22(24)25-3/h19-21H,4-17H2,1-3H3
InChIKeyYCBXTQVGRHXKBE-UHFFFAOYSA-N
MW400.56 g/mol
LogP4.92
Rot. Bonds16

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

methyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate (PubChem CID 53317999) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is methyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate
PubChem CID53317999
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Namemethyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate
SMILESCCCCCCC(CC1OCOC1CCCCCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C22H40O6/c1-4-5-6-10-13-19(28-18(2)23)16-21-20(26-17-27-21)14-11-8-7-9-12-15-22(24)25-3/h19-21H,4-17H2,1-3H3
InChIKeyYCBXTQVGRHXKBE-UHFFFAOYSA-N
XLogP4.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate?
The IUPAC name of methyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate (CID 53317999) is methyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate.
What is the SMILES notation for methyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate?
The canonical SMILES for methyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate is CCCCCCC(CC1OCOC1CCCCCCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate?
The InChIKey is YCBXTQVGRHXKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O6/c1-4-5-6-10-13-19(28-18(2)23)16-21-20(26-17-27-21)14-11-8-7-9-12-15-22(24)25-3/h19-21H,4-17H2,1-3H3.
What are the key properties of methyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate?
methyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate has a molecular weight of 400.56 g/mol, XLogP of 4.92, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate is sourced from PubChem (CID 53317999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).