3-bromo-4-oxo-4-pentoxybutanoic acid

C9H15BrO4 — CID 59549468

IUPAC3-bromo-4-oxo-4-pentoxybutanoic acid
SMILESCCCCCOC(=O)C(Br)CC(=O)O
InChIInChI=1S/C9H15BrO4/c1-2-3-4-5-14-9(13)7(10)6-8(11)12/h7H,2-6H2,1H3,(H,11,12)
InChIKeyRCYHYYXUKIYUFY-UHFFFAOYSA-N
MW267.12 g/mol
LogP1.96
Rot. Bonds7

About 3-bromo-4-oxo-4-pentoxybutanoic acid

3-bromo-4-oxo-4-pentoxybutanoic acid (PubChem CID 59549468) has the molecular formula C9H15BrO4 and a molecular weight of 267.12 g/mol. Its IUPAC name is 3-bromo-4-oxo-4-pentoxybutanoic acid.

Molecular Properties

Compound Name3-bromo-4-oxo-4-pentoxybutanoic acid
PubChem CID59549468
Molecular FormulaC9H15BrO4
Molecular Weight267.12 g/mol
Exact Mass266.02
IUPAC Name3-bromo-4-oxo-4-pentoxybutanoic acid
SMILESCCCCCOC(=O)C(Br)CC(=O)O
InChIInChI=1S/C9H15BrO4/c1-2-3-4-5-14-9(13)7(10)6-8(11)12/h7H,2-6H2,1H3,(H,11,12)
InChIKeyRCYHYYXUKIYUFY-UHFFFAOYSA-N
XLogP1.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromobutanoic acid;octyl 2-bromododecanoate
CID 146451298
dibutyl 2-bromobutanedioate
CID 45116964
heptyl 2-bromobutanoate
CID 527510
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
octyl 2-bromododecanoate
CID 146451299
3-decoxycarbonyl-4-methylpentanoic acid
CID 134555211
undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529
dipentyl 2,3-dichlorobutanedioate
CID 87640918
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
4-dodecoxy-4-oxo-3-sulfinobutanoic acid
CID 56991671
3-octadecoxycarbothioylpentanedioic acid
CID 156772068

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-oxo-4-pentoxybutanoic acid?
The IUPAC name of 3-bromo-4-oxo-4-pentoxybutanoic acid (CID 59549468) is 3-bromo-4-oxo-4-pentoxybutanoic acid.
What is the SMILES notation for 3-bromo-4-oxo-4-pentoxybutanoic acid?
The canonical SMILES for 3-bromo-4-oxo-4-pentoxybutanoic acid is CCCCCOC(=O)C(Br)CC(=O)O.
What is the InChIKey of 3-bromo-4-oxo-4-pentoxybutanoic acid?
The InChIKey is RCYHYYXUKIYUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO4/c1-2-3-4-5-14-9(13)7(10)6-8(11)12/h7H,2-6H2,1H3,(H,11,12).
What are the key properties of 3-bromo-4-oxo-4-pentoxybutanoic acid?
3-bromo-4-oxo-4-pentoxybutanoic acid has a molecular weight of 267.12 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-oxo-4-pentoxybutanoic acid is sourced from PubChem (CID 59549468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).