4-[3-(2-methyl-4-oxobutoxy)propoxy]benzoic acid

C15H20O5 — CID 174451216

IUPAC4-[3-(2-methyl-4-oxobutoxy)propoxy]benzoic acid
SMILESCC(CC=O)COCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H20O5/c1-12(7-8-16)11-19-9-2-10-20-14-5-3-13(4-6-14)15(17)18/h3-6,8,12H,2,7,9-11H2,1H3,(H,17,18)
InChIKeyRMWTUOHRXHXBRR-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.40
Rot. Bonds10

About 4-[3-(2-methyl-4-oxobutoxy)propoxy]benzoic acid

4-[3-(2-methyl-4-oxobutoxy)propoxy]benzoic acid (PubChem CID 174451216) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[3-(2-methyl-4-oxobutoxy)propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-methyl-4-oxobutoxy)propoxy]benzoic acid
PubChem CID174451216
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name4-[3-(2-methyl-4-oxobutoxy)propoxy]benzoic acid
SMILESCC(CC=O)COCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H20O5/c1-12(7-8-16)11-19-9-2-10-20-14-5-3-13(4-6-14)15(17)18/h3-6,8,12H,2,7,9-11H2,1H3,(H,17,18)
InChIKeyRMWTUOHRXHXBRR-UHFFFAOYSA-N
XLogP2.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(16-oxohexadecoxy)benzoic acid
CID 87286293
4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335
4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid
CID 18634879
4-(4-methylpentoxy)benzoic acid
CID 22645282
4-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]benzoic acid
CID 103175922
4-[(6S)-6-methylnonoxy]benzoic acid
CID 18634887
4-(3-but-2-enoyloxypropoxy)benzoic acid
CID 57190413
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid
CID 55179745
4-(4-formyloxybutoxy)benzoic acid
CID 143677137
4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
CID 103268744
4-(4-hydroxybutoxy)benzoic acid
CID 15218596

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methyl-4-oxobutoxy)propoxy]benzoic acid?
The IUPAC name of 4-[3-(2-methyl-4-oxobutoxy)propoxy]benzoic acid (CID 174451216) is 4-[3-(2-methyl-4-oxobutoxy)propoxy]benzoic acid.
What is the SMILES notation for 4-[3-(2-methyl-4-oxobutoxy)propoxy]benzoic acid?
The canonical SMILES for 4-[3-(2-methyl-4-oxobutoxy)propoxy]benzoic acid is CC(CC=O)COCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(2-methyl-4-oxobutoxy)propoxy]benzoic acid?
The InChIKey is RMWTUOHRXHXBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-12(7-8-16)11-19-9-2-10-20-14-5-3-13(4-6-14)15(17)18/h3-6,8,12H,2,7,9-11H2,1H3,(H,17,18).
What are the key properties of 4-[3-(2-methyl-4-oxobutoxy)propoxy]benzoic acid?
4-[3-(2-methyl-4-oxobutoxy)propoxy]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methyl-4-oxobutoxy)propoxy]benzoic acid is sourced from PubChem (CID 174451216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).