diethyl pentanedioate;2-ethoxyethanol

C13H26O6 — CID 174867931

IUPACdiethyl pentanedioate;2-ethoxyethanol
SMILESCCOC(=O)CCCC(=O)OCC.CCOCCO
InChIInChI=1S/C9H16O4.C4H10O2/c1-3-12-8(10)6-5-7-9(11)13-4-2;1-2-6-4-3-5/h3-7H2,1-2H3;5H,2-4H2,1H3
InChIKeyCPULSOOVGVGXQR-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.30
Rot. Bonds9

About diethyl pentanedioate;2-ethoxyethanol

diethyl pentanedioate;2-ethoxyethanol (PubChem CID 174867931) has the molecular formula C13H26O6 and a molecular weight of 278.34 g/mol. Its IUPAC name is diethyl pentanedioate;2-ethoxyethanol.

Molecular Properties

Compound Namediethyl pentanedioate;2-ethoxyethanol
PubChem CID174867931
Molecular FormulaC13H26O6
Molecular Weight278.34 g/mol
Exact Mass278.17
IUPAC Namediethyl pentanedioate;2-ethoxyethanol
SMILESCCOC(=O)CCCC(=O)OCC.CCOCCO
InChIInChI=1S/C9H16O4.C4H10O2/c1-3-12-8(10)6-5-7-9(11)13-4-2;1-2-6-4-3-5/h3-7H2,1-2H3;5H,2-4H2,1H3
InChIKeyCPULSOOVGVGXQR-UHFFFAOYSA-N
XLogP1.30
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-hydroxyethoxy)propanoate
CID 22394031
diethyl hexanedioate
CID 160747628
2-ethoxyethanol;ethyl acetate
CID 22463789
ethoxyethane;2-hydroxyethyl dodecanoate
CID 87130982
ethoxyethane;2-hydroxyethyl docosanoate
CID 121301688
ethyl 3-hydroxypropanoate
CID 160663371
diethyl icosanedioate
CID 5058538
acetic acid;ethyl 4-hydroxybutanoate
CID 173148850
cyclohexane;ethyl 4-hydroxybutanoate
CID 67158425
2-(2-hydroxyethoxy)ethanol;propyl 4-hydroxybutanoate
CID 87568507
(12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate
CID 135019487
ethyl 8-(2-ethoxyethylsulfanyl)octanoate
CID 15020144

Frequently Asked Questions

What is the IUPAC name of diethyl pentanedioate;2-ethoxyethanol?
The IUPAC name of diethyl pentanedioate;2-ethoxyethanol (CID 174867931) is diethyl pentanedioate;2-ethoxyethanol.
What is the SMILES notation for diethyl pentanedioate;2-ethoxyethanol?
The canonical SMILES for diethyl pentanedioate;2-ethoxyethanol is CCOC(=O)CCCC(=O)OCC.CCOCCO.
What is the InChIKey of diethyl pentanedioate;2-ethoxyethanol?
The InChIKey is CPULSOOVGVGXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.C4H10O2/c1-3-12-8(10)6-5-7-9(11)13-4-2;1-2-6-4-3-5/h3-7H2,1-2H3;5H,2-4H2,1H3.
What are the key properties of diethyl pentanedioate;2-ethoxyethanol?
diethyl pentanedioate;2-ethoxyethanol has a molecular weight of 278.34 g/mol, XLogP of 1.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl pentanedioate;2-ethoxyethanol is sourced from PubChem (CID 174867931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).