diethyl 2-[1-(1-ethoxyethoxy)pentan-2-yl]propanedioate

C16H30O6 — CID 54561987

IUPACdiethyl 2-[1-(1-ethoxyethoxy)pentan-2-yl]propanedioate
SMILESCCCC(COC(C)OCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H30O6/c1-6-10-13(11-22-12(5)19-7-2)14(15(17)20-8-3)16(18)21-9-4/h12-14H,6-11H2,1-5H3
InChIKeyZREYUQKDVKYQAX-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.54
Rot. Bonds12

About diethyl 2-[1-(1-ethoxyethoxy)pentan-2-yl]propanedioate

diethyl 2-[1-(1-ethoxyethoxy)pentan-2-yl]propanedioate (PubChem CID 54561987) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is diethyl 2-[1-(1-ethoxyethoxy)pentan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(1-ethoxyethoxy)pentan-2-yl]propanedioate
PubChem CID54561987
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Namediethyl 2-[1-(1-ethoxyethoxy)pentan-2-yl]propanedioate
SMILESCCCC(COC(C)OCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H30O6/c1-6-10-13(11-22-12(5)19-7-2)14(15(17)20-8-3)16(18)21-9-4/h12-14H,6-11H2,1-5H3
InChIKeyZREYUQKDVKYQAX-UHFFFAOYSA-N
XLogP2.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(1-ethoxyethoxy)pentan-2-yl]propanedioate?
The IUPAC name of diethyl 2-[1-(1-ethoxyethoxy)pentan-2-yl]propanedioate (CID 54561987) is diethyl 2-[1-(1-ethoxyethoxy)pentan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(1-ethoxyethoxy)pentan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[1-(1-ethoxyethoxy)pentan-2-yl]propanedioate is CCCC(COC(C)OCC)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[1-(1-ethoxyethoxy)pentan-2-yl]propanedioate?
The InChIKey is ZREYUQKDVKYQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O6/c1-6-10-13(11-22-12(5)19-7-2)14(15(17)20-8-3)16(18)21-9-4/h12-14H,6-11H2,1-5H3.
What are the key properties of diethyl 2-[1-(1-ethoxyethoxy)pentan-2-yl]propanedioate?
diethyl 2-[1-(1-ethoxyethoxy)pentan-2-yl]propanedioate has a molecular weight of 318.41 g/mol, XLogP of 2.54, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(1-ethoxyethoxy)pentan-2-yl]propanedioate is sourced from PubChem (CID 54561987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).