5-[2-(2-hydroxyethoxy)ethoxycarbonyl]heptanoic acid

C12H22O6 — CID 174815262

IUPAC5-[2-(2-hydroxyethoxy)ethoxycarbonyl]heptanoic acid
SMILESCCC(CCCC(=O)O)C(=O)OCCOCCO
InChIInChI=1S/C12H22O6/c1-2-10(4-3-5-11(14)15)12(16)18-9-8-17-7-6-13/h10,13H,2-9H2,1H3,(H,14,15)
InChIKeyAXFKJKZNESSAMA-UHFFFAOYSA-N
MW262.30 g/mol
LogP0.82
Rot. Bonds11

About 5-[2-(2-hydroxyethoxy)ethoxycarbonyl]heptanoic acid

5-[2-(2-hydroxyethoxy)ethoxycarbonyl]heptanoic acid (PubChem CID 174815262) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 5-[2-(2-hydroxyethoxy)ethoxycarbonyl]heptanoic acid.

Molecular Properties

Compound Name5-[2-(2-hydroxyethoxy)ethoxycarbonyl]heptanoic acid
PubChem CID174815262
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name5-[2-(2-hydroxyethoxy)ethoxycarbonyl]heptanoic acid
SMILESCCC(CCCC(=O)O)C(=O)OCCOCCO
InChIInChI=1S/C12H22O6/c1-2-10(4-3-5-11(14)15)12(16)18-9-8-17-7-6-13/h10,13H,2-9H2,1H3,(H,14,15)
InChIKeyAXFKJKZNESSAMA-UHFFFAOYSA-N
XLogP0.82
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethoxy)ethyl 2-ethylhexanoate
CID 19879658
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-ethylhexanoate
CID 139595108
2-[2-[(2R)-2-ethylhexanoyl]oxyethoxy]ethyl (2S)-2-ethylhexanoate
CID 92855750
2-hydroxyethyl 2-ethylhexanoate
CID 10397600
5-methoxycarbonylheptanoic acid
CID 174416227
5-silyloxycarbonylheptanoic acid
CID 175188564
bis(hexanoic acid);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 87064442
bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol
CID 159827287
2-ethylhexanal;2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;bis(2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-ethylhexanoate);methane;methanol;tetrakis(methyl 2-ethylhexanoate);molecular hydrogen
CID 161253540
heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87510106
2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate
CID 58473820
4-propoxybutyl 2-ethylhexanoate
CID 19804568

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-hydroxyethoxy)ethoxycarbonyl]heptanoic acid?
The IUPAC name of 5-[2-(2-hydroxyethoxy)ethoxycarbonyl]heptanoic acid (CID 174815262) is 5-[2-(2-hydroxyethoxy)ethoxycarbonyl]heptanoic acid.
What is the SMILES notation for 5-[2-(2-hydroxyethoxy)ethoxycarbonyl]heptanoic acid?
The canonical SMILES for 5-[2-(2-hydroxyethoxy)ethoxycarbonyl]heptanoic acid is CCC(CCCC(=O)O)C(=O)OCCOCCO.
What is the InChIKey of 5-[2-(2-hydroxyethoxy)ethoxycarbonyl]heptanoic acid?
The InChIKey is AXFKJKZNESSAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-2-10(4-3-5-11(14)15)12(16)18-9-8-17-7-6-13/h10,13H,2-9H2,1H3,(H,14,15).
What are the key properties of 5-[2-(2-hydroxyethoxy)ethoxycarbonyl]heptanoic acid?
5-[2-(2-hydroxyethoxy)ethoxycarbonyl]heptanoic acid has a molecular weight of 262.30 g/mol, XLogP of 0.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-hydroxyethoxy)ethoxycarbonyl]heptanoic acid is sourced from PubChem (CID 174815262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).