butan-2-yl 3-oxopropanoate

C7H12O3 — CID 91092014

IUPACbutan-2-yl 3-oxopropanoate
SMILESCCC(C)OC(=O)CC=O
InChIInChI=1S/C7H12O3/c1-3-6(2)10-7(9)4-5-8/h5-6H,3-4H2,1-2H3
InChIKeyBROPJXAERQXUTH-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.92
Rot. Bonds4

About butan-2-yl 3-oxopropanoate

butan-2-yl 3-oxopropanoate (PubChem CID 91092014) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is butan-2-yl 3-oxopropanoate.

Molecular Properties

Compound Namebutan-2-yl 3-oxopropanoate
PubChem CID91092014
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Namebutan-2-yl 3-oxopropanoate
SMILESCCC(C)OC(=O)CC=O
InChIInChI=1S/C7H12O3/c1-3-6(2)10-7(9)4-5-8/h5-6H,3-4H2,1-2H3
InChIKeyBROPJXAERQXUTH-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
butan-2-yl 3-bromo-4-oxobutanoate
CID 133057451
dibutan-2-yl octanedioate
CID 593779
butan-2-yl propanoate;sulfur dioxide
CID 159892772
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
butan-2-yl 2-(dimethylamino)acetate
CID 134215874
butan-2-yl (E)-hex-4-enoate
CID 167677654
butan-2-yl pent-4-enoate
CID 58193499
dibutan-2-yl 2-oxobutanedioate
CID 90921286
butan-2-yl 4-methylhexanoate
CID 137387388
[(2R)-butan-2-yl] [(2R)-butan-2-yl]oxycarbonyloxy carbonate
CID 97292372

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-oxopropanoate?
The IUPAC name of butan-2-yl 3-oxopropanoate (CID 91092014) is butan-2-yl 3-oxopropanoate.
What is the SMILES notation for butan-2-yl 3-oxopropanoate?
The canonical SMILES for butan-2-yl 3-oxopropanoate is CCC(C)OC(=O)CC=O.
What is the InChIKey of butan-2-yl 3-oxopropanoate?
The InChIKey is BROPJXAERQXUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-6(2)10-7(9)4-5-8/h5-6H,3-4H2,1-2H3.
What are the key properties of butan-2-yl 3-oxopropanoate?
butan-2-yl 3-oxopropanoate has a molecular weight of 144.17 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-oxopropanoate is sourced from PubChem (CID 91092014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).