bis(2-hydroxyethyl) heptanedioate

C11H20O6 — CID 58519890

IUPACbis(2-hydroxyethyl) heptanedioate
SMILESO=C(CCCCCC(=O)OCCO)OCCO
InChIInChI=1S/C11H20O6/c12-6-8-16-10(14)4-2-1-3-5-11(15)17-9-7-13/h12-13H,1-9H2
InChIKeyCYOHUCSOWILJLZ-UHFFFAOYSA-N
MW248.27 g/mol
LogP0.01
Rot. Bonds10

About bis(2-hydroxyethyl) heptanedioate

bis(2-hydroxyethyl) heptanedioate (PubChem CID 58519890) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is bis(2-hydroxyethyl) heptanedioate.

Molecular Properties

Compound Namebis(2-hydroxyethyl) heptanedioate
PubChem CID58519890
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Namebis(2-hydroxyethyl) heptanedioate
SMILESO=C(CCCCCC(=O)OCCO)OCCO
InChIInChI=1S/C11H20O6/c12-6-8-16-10(14)4-2-1-3-5-11(15)17-9-7-13/h12-13H,1-9H2
InChIKeyCYOHUCSOWILJLZ-UHFFFAOYSA-N
XLogP0.01
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2-hydroxyethyl) decanedioate
CID 14094566
12-O-[2-[2-[2-[12-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-12-oxododecanoyl]oxyethoxy]ethoxy]ethyl] 1-O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] dodecanedioate
CID 102469729
6-O-[2-(2-hydroxyethoxy)ethyl] 1-O-(2-hydroxyethyl) hexanedioate
CID 87303267
sodium;hydride;2-hydroxyethyl dodecanoate
CID 173434676
ethene;2-hydroxyethyl hexadecanoate
CID 87221064
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate
CID 87069047
2-hydroxyethyl dec-9-enoate
CID 87084822
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085
6-O-(2,2-dihydroxyethyl) 1-O-(2-hydroxyethyl) hexanedioate
CID 88501020

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl) heptanedioate?
The IUPAC name of bis(2-hydroxyethyl) heptanedioate (CID 58519890) is bis(2-hydroxyethyl) heptanedioate.
What is the SMILES notation for bis(2-hydroxyethyl) heptanedioate?
The canonical SMILES for bis(2-hydroxyethyl) heptanedioate is O=C(CCCCCC(=O)OCCO)OCCO.
What is the InChIKey of bis(2-hydroxyethyl) heptanedioate?
The InChIKey is CYOHUCSOWILJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6/c12-6-8-16-10(14)4-2-1-3-5-11(15)17-9-7-13/h12-13H,1-9H2.
What are the key properties of bis(2-hydroxyethyl) heptanedioate?
bis(2-hydroxyethyl) heptanedioate has a molecular weight of 248.27 g/mol, XLogP of 0.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl) heptanedioate is sourced from PubChem (CID 58519890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).