4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid

C16H22O6 — CID 146657056

IUPAC4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid
SMILESO=C(O)CCCOCCOCCC(=O)OCc1ccccc1
InChIInChI=1S/C16H22O6/c17-15(18)7-4-9-20-11-12-21-10-8-16(19)22-13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,17,18)
InChIKeyDRJHNUFSEYOSKH-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.02
Rot. Bonds12

About 4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid

4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid (PubChem CID 146657056) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid
PubChem CID146657056
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid
SMILESO=C(O)CCCOCCOCCC(=O)OCc1ccccc1
InChIInChI=1S/C16H22O6/c17-15(18)7-4-9-20-11-12-21-10-8-16(19)22-13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,17,18)
InChIKeyDRJHNUFSEYOSKH-UHFFFAOYSA-N
XLogP2.02
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.02
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-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372
benzyl 4-(2-chloro-2-oxoethoxy)butanoate
CID 156706204
6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
CID 158933563
4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
CID 71416841
4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid
CID 172554292
2-[2-(carboxymethoxy)ethoxy]acetic acid;2-[2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]acetic acid
CID 158939829
benzyl 3-[2-[2-[3-[(6-ethoxy-3-oxohexyl)disulfanyl]propanoylamino]ethoxy]ethoxy]propanoate
CID 163562316
benzyl 4-propanoyloxybutanoate
CID 163613543
benzyl 4-phenylbutanoate
CID 11961623

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid?
The IUPAC name of 4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid (CID 146657056) is 4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid.
What is the SMILES notation for 4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid?
The canonical SMILES for 4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid is O=C(O)CCCOCCOCCC(=O)OCc1ccccc1.
What is the InChIKey of 4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid?
The InChIKey is DRJHNUFSEYOSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c17-15(18)7-4-9-20-11-12-21-10-8-16(19)22-13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,17,18).
What are the key properties of 4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid?
4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid has a molecular weight of 310.35 g/mol, XLogP of 2.02, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid is sourced from PubChem (CID 146657056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).