diethyl 2-ethyl-2-[3-(oxolan-2-yl)propyl]propanedioate

C16H28O5 — CID 103973035

IUPACdiethyl 2-ethyl-2-[3-(oxolan-2-yl)propyl]propanedioate
SMILESCCOC(=O)C(CC)(CCCC1CCCO1)C(=O)OCC
InChIInChI=1S/C16H28O5/c1-4-16(14(17)19-5-2,15(18)20-6-3)11-7-9-13-10-8-12-21-13/h13H,4-12H2,1-3H3
InChIKeyVGNQGPVPNUDCIW-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.86
Rot. Bonds9

About diethyl 2-ethyl-2-[3-(oxolan-2-yl)propyl]propanedioate

diethyl 2-ethyl-2-[3-(oxolan-2-yl)propyl]propanedioate (PubChem CID 103973035) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is diethyl 2-ethyl-2-[3-(oxolan-2-yl)propyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-[3-(oxolan-2-yl)propyl]propanedioate
PubChem CID103973035
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Namediethyl 2-ethyl-2-[3-(oxolan-2-yl)propyl]propanedioate
SMILESCCOC(=O)C(CC)(CCCC1CCCO1)C(=O)OCC
InChIInChI=1S/C16H28O5/c1-4-16(14(17)19-5-2,15(18)20-6-3)11-7-9-13-10-8-12-21-13/h13H,4-12H2,1-3H3
InChIKeyVGNQGPVPNUDCIW-UHFFFAOYSA-N
XLogP2.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-2-ethylpropanedioate
CID 71380135
2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid
CID 103973806
ethyl 5-(oxolan-2-yl)pentanoate
CID 121220970
3-ethyl-6-(oxolan-2-yl)hexan-3-amine
CID 65166782
3-methyl-6-(oxolan-2-yl)hexan-3-amine
CID 65166780
4-ethoxy-4-methyl-1-(oxolan-2-yl)hexan-3-one
CID 116747011
2-ethyl-2-[3-(oxolan-2-yl)propyl]propane-1,3-diol
CID 79450832
4-ethyl-1-(oxolan-2-yl)octan-4-amine
CID 65170406
ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate
CID 80557990
1-amino-2-methyl-5-(oxolan-2-yl)pentan-2-ol
CID 66037682
ethyl 2-[3-(oxolan-2-yl)propyl-propylamino]acetate
CID 65166215
2-methyl-2-[3-(oxolan-2-yl)propylamino]butanoic acid
CID 79790302

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-2-[3-(oxolan-2-yl)propyl]propanedioate?
The IUPAC name of diethyl 2-ethyl-2-[3-(oxolan-2-yl)propyl]propanedioate (CID 103973035) is diethyl 2-ethyl-2-[3-(oxolan-2-yl)propyl]propanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-[3-(oxolan-2-yl)propyl]propanedioate?
The canonical SMILES for diethyl 2-ethyl-2-[3-(oxolan-2-yl)propyl]propanedioate is CCOC(=O)C(CC)(CCCC1CCCO1)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-2-[3-(oxolan-2-yl)propyl]propanedioate?
The InChIKey is VGNQGPVPNUDCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-4-16(14(17)19-5-2,15(18)20-6-3)11-7-9-13-10-8-12-21-13/h13H,4-12H2,1-3H3.
What are the key properties of diethyl 2-ethyl-2-[3-(oxolan-2-yl)propyl]propanedioate?
diethyl 2-ethyl-2-[3-(oxolan-2-yl)propyl]propanedioate has a molecular weight of 300.39 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-2-[3-(oxolan-2-yl)propyl]propanedioate is sourced from PubChem (CID 103973035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).