4-oxo-4-[4-(4-propoxybutoxy)butoxy]butanoic acid

C15H28O6 — CID 87460185

IUPAC4-oxo-4-[4-(4-propoxybutoxy)butoxy]butanoic acid
SMILESCCCOCCCCOCCCCOC(=O)CCC(=O)O
InChIInChI=1S/C15H28O6/c1-2-9-19-10-3-4-11-20-12-5-6-13-21-15(18)8-7-14(16)17/h2-13H2,1H3,(H,16,17)
InChIKeyUPMZSLQHFNURNA-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.40
Rot. Bonds15

About 4-oxo-4-[4-(4-propoxybutoxy)butoxy]butanoic acid

4-oxo-4-[4-(4-propoxybutoxy)butoxy]butanoic acid (PubChem CID 87460185) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-oxo-4-[4-(4-propoxybutoxy)butoxy]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-(4-propoxybutoxy)butoxy]butanoic acid
PubChem CID87460185
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Name4-oxo-4-[4-(4-propoxybutoxy)butoxy]butanoic acid
SMILESCCCOCCCCOCCCCOC(=O)CCC(=O)O
InChIInChI=1S/C15H28O6/c1-2-9-19-10-3-4-11-20-12-5-6-13-21-15(18)8-7-14(16)17/h2-13H2,1H3,(H,16,17)
InChIKeyUPMZSLQHFNURNA-UHFFFAOYSA-N
XLogP2.40
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.40
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

4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid
CID 89178356
azane;4-decoxy-4-oxobutanoic acid
CID 174695471
CID 172796550
CID 172796550
bis(3-propoxypropyl) hexanedioate
CID 174802487
calcium;4-hexadecoxy-4-oxobutanoic acid;hydride
CID 173451221
4-[2-(3-ethoxypropoxy)ethoxy]-4-oxobutanoic acid
CID 58559856
6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid
CID 87459786
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecanoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 162774593
4,7,10-trioxo-10-propoxydecanoic acid
CID 171812986
5-butanoyloxypentanoic acid
CID 54166172
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
10-propoxydecyl 5-sulfanylpentanoate
CID 54025623

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(4-propoxybutoxy)butoxy]butanoic acid?
The IUPAC name of 4-oxo-4-[4-(4-propoxybutoxy)butoxy]butanoic acid (CID 87460185) is 4-oxo-4-[4-(4-propoxybutoxy)butoxy]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-(4-propoxybutoxy)butoxy]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-(4-propoxybutoxy)butoxy]butanoic acid is CCCOCCCCOCCCCOC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[4-(4-propoxybutoxy)butoxy]butanoic acid?
The InChIKey is UPMZSLQHFNURNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6/c1-2-9-19-10-3-4-11-20-12-5-6-13-21-15(18)8-7-14(16)17/h2-13H2,1H3,(H,16,17).
What are the key properties of 4-oxo-4-[4-(4-propoxybutoxy)butoxy]butanoic acid?
4-oxo-4-[4-(4-propoxybutoxy)butoxy]butanoic acid has a molecular weight of 304.38 g/mol, XLogP of 2.40, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(4-propoxybutoxy)butoxy]butanoic acid is sourced from PubChem (CID 87460185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).