butyl 2-formyl-2-hydroxy-3-oxopropanoate

C8H12O5 — CID 141213420

IUPACbutyl 2-formyl-2-hydroxy-3-oxopropanoate
SMILESCCCCOC(=O)C(O)(C=O)C=O
InChIInChI=1S/C8H12O5/c1-2-3-4-13-7(11)8(12,5-9)6-10/h5-6,12H,2-4H2,1H3
InChIKeyOIEOBNYWVWZAAS-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.54
Rot. Bonds6

About butyl 2-formyl-2-hydroxy-3-oxopropanoate

butyl 2-formyl-2-hydroxy-3-oxopropanoate (PubChem CID 141213420) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is butyl 2-formyl-2-hydroxy-3-oxopropanoate.

Molecular Properties

Compound Namebutyl 2-formyl-2-hydroxy-3-oxopropanoate
PubChem CID141213420
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namebutyl 2-formyl-2-hydroxy-3-oxopropanoate
SMILESCCCCOC(=O)C(O)(C=O)C=O
InChIInChI=1S/C8H12O5/c1-2-3-4-13-7(11)8(12,5-9)6-10/h5-6,12H,2-4H2,1H3
InChIKeyOIEOBNYWVWZAAS-UHFFFAOYSA-N
XLogP-0.54
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

butylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate
CID 174533756
butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate
CID 175015726
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
butyl 2,2,2-tris(sulfanyl)acetate
CID 118063051
butyl 3-amino-2-hydroxy-2-methylpropanoate
CID 66172031
butyl 2-iodo-2-methylpropanoate
CID 87865989
butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 11117391
heptyl 2-hydroxy-2-methylbut-3-enoate
CID 20521944
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
butyl 2,2,3,3-tetramethylbutanoate;ethane
CID 144536204
butyl 2-hydroperoxy-2-methylpropanoate
CID 71381107
pentyl 2-bromo-2-hydroxypropanoate
CID 175587933

Frequently Asked Questions

What is the IUPAC name of butyl 2-formyl-2-hydroxy-3-oxopropanoate?
The IUPAC name of butyl 2-formyl-2-hydroxy-3-oxopropanoate (CID 141213420) is butyl 2-formyl-2-hydroxy-3-oxopropanoate.
What is the SMILES notation for butyl 2-formyl-2-hydroxy-3-oxopropanoate?
The canonical SMILES for butyl 2-formyl-2-hydroxy-3-oxopropanoate is CCCCOC(=O)C(O)(C=O)C=O.
What is the InChIKey of butyl 2-formyl-2-hydroxy-3-oxopropanoate?
The InChIKey is OIEOBNYWVWZAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-2-3-4-13-7(11)8(12,5-9)6-10/h5-6,12H,2-4H2,1H3.
What are the key properties of butyl 2-formyl-2-hydroxy-3-oxopropanoate?
butyl 2-formyl-2-hydroxy-3-oxopropanoate has a molecular weight of 188.18 g/mol, XLogP of -0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-formyl-2-hydroxy-3-oxopropanoate is sourced from PubChem (CID 141213420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).