ethyl 3-[4-[2-(3-ethoxy-3-oxopropyl)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate

C27H44O12 — CID 58219233

IUPACethyl 3-[4-[2-(3-ethoxy-3-oxopropyl)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate
SMILESCCOC(=O)CCC1(C)OCC(C2OC(C)(CCC(=O)OCC)OC2C2COC(C)(CCC(=O)OCC)O2)O1
InChIInChI=1S/C27H44O12/c1-7-31-20(28)10-13-25(4)34-16-18(36-25)23-24(39-27(6,38-23)15-12-22(30)33-9-3)19-17-35-26(5,37-19)14-11-21(29)32-8-2/h18-19,23-24H,7-17H2,1-6H3
InChIKeyQHXWAOOKTFUEPU-UHFFFAOYSA-N
MW560.64 g/mol
LogP2.78
Rot. Bonds14

About ethyl 3-[4-[2-(3-ethoxy-3-oxopropyl)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate

ethyl 3-[4-[2-(3-ethoxy-3-oxopropyl)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate (PubChem CID 58219233) has the molecular formula C27H44O12 and a molecular weight of 560.64 g/mol. Its IUPAC name is ethyl 3-[4-[2-(3-ethoxy-3-oxopropyl)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(3-ethoxy-3-oxopropyl)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate
PubChem CID58219233
Molecular FormulaC27H44O12
Molecular Weight560.64 g/mol
Exact Mass560.28
IUPAC Nameethyl 3-[4-[2-(3-ethoxy-3-oxopropyl)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate
SMILESCCOC(=O)CCC1(C)OCC(C2OC(C)(CCC(=O)OCC)OC2C2COC(C)(CCC(=O)OCC)O2)O1
InChIInChI=1S/C27H44O12/c1-7-31-20(28)10-13-25(4)34-16-18(36-25)23-24(39-27(6,38-23)15-12-22(30)33-9-3)19-17-35-26(5,37-19)14-11-21(29)32-8-2/h18-19,23-24H,7-17H2,1-6H3
InChIKeyQHXWAOOKTFUEPU-UHFFFAOYSA-N
XLogP2.78
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-[2-(3-ethoxy-3-oxopropyl)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(3-ethoxy-3-oxopropyl)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate?
The IUPAC name of ethyl 3-[4-[2-(3-ethoxy-3-oxopropyl)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate (CID 58219233) is ethyl 3-[4-[2-(3-ethoxy-3-oxopropyl)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[2-(3-ethoxy-3-oxopropyl)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[2-(3-ethoxy-3-oxopropyl)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate is CCOC(=O)CCC1(C)OCC(C2OC(C)(CCC(=O)OCC)OC2C2COC(C)(CCC(=O)OCC)O2)O1.
What is the InChIKey of ethyl 3-[4-[2-(3-ethoxy-3-oxopropyl)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate?
The InChIKey is QHXWAOOKTFUEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O12/c1-7-31-20(28)10-13-25(4)34-16-18(36-25)23-24(39-27(6,38-23)15-12-22(30)33-9-3)19-17-35-26(5,37-19)14-11-21(29)32-8-2/h18-19,23-24H,7-17H2,1-6H3.
What are the key properties of ethyl 3-[4-[2-(3-ethoxy-3-oxopropyl)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate?
ethyl 3-[4-[2-(3-ethoxy-3-oxopropyl)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate has a molecular weight of 560.64 g/mol, XLogP of 2.78, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(3-ethoxy-3-oxopropyl)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate is sourced from PubChem (CID 58219233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).