6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid

C16H30O6 — CID 87459786

IUPAC6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid
SMILESCCOCCCCOCCCCOC(=O)CCCCC(=O)O
InChIInChI=1S/C16H30O6/c1-2-20-11-5-6-12-21-13-7-8-14-22-16(19)10-4-3-9-15(17)18/h2-14H2,1H3,(H,17,18)
InChIKeySTCKOGUBCCBJAB-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.79
Rot. Bonds16

About 6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid

6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid (PubChem CID 87459786) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is 6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid
PubChem CID87459786
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Name6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid
SMILESCCOCCCCOCCCCOC(=O)CCCCC(=O)O
InChIInChI=1S/C16H30O6/c1-2-20-11-5-6-12-21-13-7-8-14-22-16(19)10-4-3-9-15(17)18/h2-14H2,1H3,(H,17,18)
InChIKeySTCKOGUBCCBJAB-UHFFFAOYSA-N
XLogP2.79
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-ethoxyethoxy)-6-oxohexanoic acid
CID 22169586
7-[2-(2-ethoxyethoxy)ethoxy]heptanoic acid
CID 23631652
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507
octyl 18-ethoxyoctadecanoate
CID 88843598
octyl 5-ethoxypentanoate
CID 134561600
octyl 6-ethoxyhexanoate
CID 134561594
18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649
4-[2-(3-ethoxypropoxy)ethoxy]-4-oxobutanoic acid
CID 58559856
pentyl 4-[2-(2-ethoxyethoxy)ethoxy]butanoate
CID 121470119
14-decoxy-14-oxotetradecanoic acid
CID 87963491
dodecanoic acid;octyl tetradecanoate
CID 175586001
12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid
CID 118033576

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid?
The IUPAC name of 6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid (CID 87459786) is 6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid is CCOCCCCOCCCCOC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid?
The InChIKey is STCKOGUBCCBJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O6/c1-2-20-11-5-6-12-21-13-7-8-14-22-16(19)10-4-3-9-15(17)18/h2-14H2,1H3,(H,17,18).
What are the key properties of 6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid?
6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid has a molecular weight of 318.41 g/mol, XLogP of 2.79, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid is sourced from PubChem (CID 87459786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).