[2-(4-ethoxy-4-methyl-3-oxohexyl)-2-methyl-1,3-dioxolan-4-yl]methyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate

C22H38O8 — CID 122697607

IUPAC[2-(4-ethoxy-4-methyl-3-oxohexyl)-2-methyl-1,3-dioxolan-4-yl]methyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate
SMILESCCOC(C)(CC)C(=O)CCC1(C)OCC(COC(=O)CCC2(C)OCC(C)O2)O1
InChIInChI=1S/C22H38O8/c1-7-20(4,26-8-2)18(23)9-11-22(6)28-15-17(30-22)14-25-19(24)10-12-21(5)27-13-16(3)29-21/h16-17H,7-15H2,1-6H3
InChIKeyPINSNQPPSFBWLW-UHFFFAOYSA-N
MW430.54 g/mol
LogP3.15
Rot. Bonds12

About [2-(4-ethoxy-4-methyl-3-oxohexyl)-2-methyl-1,3-dioxolan-4-yl]methyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate

[2-(4-ethoxy-4-methyl-3-oxohexyl)-2-methyl-1,3-dioxolan-4-yl]methyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate (PubChem CID 122697607) has the molecular formula C22H38O8 and a molecular weight of 430.54 g/mol. Its IUPAC name is [2-(4-ethoxy-4-methyl-3-oxohexyl)-2-methyl-1,3-dioxolan-4-yl]methyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-ethoxy-4-methyl-3-oxohexyl)-2-methyl-1,3-dioxolan-4-yl]methyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate
PubChem CID122697607
Molecular FormulaC22H38O8
Molecular Weight430.54 g/mol
Exact Mass430.26
IUPAC Name[2-(4-ethoxy-4-methyl-3-oxohexyl)-2-methyl-1,3-dioxolan-4-yl]methyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate
SMILESCCOC(C)(CC)C(=O)CCC1(C)OCC(COC(=O)CCC2(C)OCC(C)O2)O1
InChIInChI=1S/C22H38O8/c1-7-20(4,26-8-2)18(23)9-11-22(6)28-15-17(30-22)14-25-19(24)10-12-21(5)27-13-16(3)29-21/h16-17H,7-15H2,1-6H3
InChIKeyPINSNQPPSFBWLW-UHFFFAOYSA-N
XLogP3.15
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-4-methyl-3-oxohexyl)-2-methyl-1,3-dioxolan-4-yl]methyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate?
The IUPAC name of [2-(4-ethoxy-4-methyl-3-oxohexyl)-2-methyl-1,3-dioxolan-4-yl]methyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate (CID 122697607) is [2-(4-ethoxy-4-methyl-3-oxohexyl)-2-methyl-1,3-dioxolan-4-yl]methyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate.
What is the SMILES notation for [2-(4-ethoxy-4-methyl-3-oxohexyl)-2-methyl-1,3-dioxolan-4-yl]methyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate?
The canonical SMILES for [2-(4-ethoxy-4-methyl-3-oxohexyl)-2-methyl-1,3-dioxolan-4-yl]methyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate is CCOC(C)(CC)C(=O)CCC1(C)OCC(COC(=O)CCC2(C)OCC(C)O2)O1.
What is the InChIKey of [2-(4-ethoxy-4-methyl-3-oxohexyl)-2-methyl-1,3-dioxolan-4-yl]methyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate?
The InChIKey is PINSNQPPSFBWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O8/c1-7-20(4,26-8-2)18(23)9-11-22(6)28-15-17(30-22)14-25-19(24)10-12-21(5)27-13-16(3)29-21/h16-17H,7-15H2,1-6H3.
What are the key properties of [2-(4-ethoxy-4-methyl-3-oxohexyl)-2-methyl-1,3-dioxolan-4-yl]methyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate?
[2-(4-ethoxy-4-methyl-3-oxohexyl)-2-methyl-1,3-dioxolan-4-yl]methyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate has a molecular weight of 430.54 g/mol, XLogP of 3.15, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxy-4-methyl-3-oxohexyl)-2-methyl-1,3-dioxolan-4-yl]methyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate is sourced from PubChem (CID 122697607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).