bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol

C16H30O11 — CID 159827287

IUPACbis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol
SMILESO=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.OCCOCCO
InChIInChI=1S/2C6H10O4.C4H10O3/c2*7-5(8)3-1-2-4-6(9)10;5-1-3-7-4-2-6/h2*1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2
InChIKeyNMZSUDCDPOGNOR-UHFFFAOYSA-N
MW398.41 g/mol
LogP0.42
Rot. Bonds14

About bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol

bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol (PubChem CID 159827287) has the molecular formula C16H30O11 and a molecular weight of 398.41 g/mol. Its IUPAC name is bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol.

Molecular Properties

Compound Namebis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol
PubChem CID159827287
Molecular FormulaC16H30O11
Molecular Weight398.41 g/mol
Exact Mass398.18
IUPAC Namebis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol
SMILESO=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.OCCOCCO
InChIInChI=1S/2C6H10O4.C4H10O3/c2*7-5(8)3-1-2-4-6(9)10;5-1-3-7-4-2-6/h2*1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2
InChIKeyNMZSUDCDPOGNOR-UHFFFAOYSA-N
XLogP0.42
TPSA198.89 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 50.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(hexanoic acid);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 87064442
21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid
CID 58249220
heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87510106
CID 172913435
CID 172913435
6-[2-(2-hydroxyethoxy)ethylperoxy]-6-oxohexanoic acid
CID 88844301
dodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid
CID 88843146
8-(3-carboxypropoxy)octanoic acid
CID 154155651
8-hydroxy-7-[2-(2-hydroxyethoxy)ethoxy]octanoic acid
CID 87833103
ethane-1,2-diol;heptanedioic acid
CID 130422873
5-hydroxypentanoic acid
CID 25945
5-[[2-(2-hydroxyethoxy)acetyl]amino]pentanoic acid
CID 141090456
acetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid
CID 173013662

Frequently Asked Questions

What is the IUPAC name of bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol?
The IUPAC name of bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol (CID 159827287) is bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol.
What is the SMILES notation for bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol?
The canonical SMILES for bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol is O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.OCCOCCO.
What is the InChIKey of bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol?
The InChIKey is NMZSUDCDPOGNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O4.C4H10O3/c2*7-5(8)3-1-2-4-6(9)10;5-1-3-7-4-2-6/h2*1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2.
What are the key properties of bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol?
bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol has a molecular weight of 398.41 g/mol, XLogP of 0.42, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol is sourced from PubChem (CID 159827287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).