butyl 3-oxo-2-phosphanylbutanoate

C8H15O3P — CID 174582333

IUPACbutyl 3-oxo-2-phosphanylbutanoate
SMILESCCCCOC(=O)C(P)C(C)=O
InChIInChI=1S/C8H15O3P/c1-3-4-5-11-8(10)7(12)6(2)9/h7H,3-5,12H2,1-2H3
InChIKeyCHMNGKQLGLBZIX-UHFFFAOYSA-N
MW190.18 g/mol
LogP1.16
Rot. Bonds5

About butyl 3-oxo-2-phosphanylbutanoate

butyl 3-oxo-2-phosphanylbutanoate (PubChem CID 174582333) has the molecular formula C8H15O3P and a molecular weight of 190.18 g/mol. Its IUPAC name is butyl 3-oxo-2-phosphanylbutanoate.

Molecular Properties

Compound Namebutyl 3-oxo-2-phosphanylbutanoate
PubChem CID174582333
Molecular FormulaC8H15O3P
Molecular Weight190.18 g/mol
Exact Mass190.08
IUPAC Namebutyl 3-oxo-2-phosphanylbutanoate
SMILESCCCCOC(=O)C(P)C(C)=O
InChIInChI=1S/C8H15O3P/c1-3-4-5-11-8(10)7(12)6(2)9/h7H,3-5,12H2,1-2H3
InChIKeyCHMNGKQLGLBZIX-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.18
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-acetyl-3-oxobutanoate
CID 4571459
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
dibutyl 2-(2-oxopropyl)propanedioate
CID 130210122
CID 159328585
CID 159328585
CID 159701402
CID 159701402
CID 87429945
CID 87429945
butyl 2-butylhexanoate;stannane
CID 172996715
heptyl 2-methyl-3-oxobutanoate
CID 176903126
acetic acid;dibutyl oxalate
CID 175057200
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
acetic acid;butyl acetate
CID 158450873
butyl 2,2-dipropoxyacetate
CID 139936531

Frequently Asked Questions

What is the IUPAC name of butyl 3-oxo-2-phosphanylbutanoate?
The IUPAC name of butyl 3-oxo-2-phosphanylbutanoate (CID 174582333) is butyl 3-oxo-2-phosphanylbutanoate.
What is the SMILES notation for butyl 3-oxo-2-phosphanylbutanoate?
The canonical SMILES for butyl 3-oxo-2-phosphanylbutanoate is CCCCOC(=O)C(P)C(C)=O.
What is the InChIKey of butyl 3-oxo-2-phosphanylbutanoate?
The InChIKey is CHMNGKQLGLBZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O3P/c1-3-4-5-11-8(10)7(12)6(2)9/h7H,3-5,12H2,1-2H3.
What are the key properties of butyl 3-oxo-2-phosphanylbutanoate?
butyl 3-oxo-2-phosphanylbutanoate has a molecular weight of 190.18 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-oxo-2-phosphanylbutanoate is sourced from PubChem (CID 174582333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).