butan-2-one;2-methyl-4-oxopentanoate;3-methyl-4-oxopentanoate;3-oxobutanoate

C20H31O10-3 — CID 162054090

IUPACbutan-2-one;2-methyl-4-oxopentanoate;3-methyl-4-oxopentanoate;3-oxobutanoate
SMILESCC(=O)C(C)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(C)C(=O)[O-].CCC(C)=O
InChIInChI=1S/2C6H10O3.C4H6O3.C4H8O/c1-4(5(2)7)3-6(8)9;1-4(6(8)9)3-5(2)7;1-3(5)2-4(6)7;1-3-4(2)5/h2*4H,3H2,1-2H3,(H,8,9);2H2,1H3,(H,6,7);3H2,1-2H3/p-3
InChIKeyYYYCOKYGGFABOY-UHFFFAOYSA-K
MW431.46 g/mol
LogP-1.60
Rot. Bonds9

About butan-2-one;2-methyl-4-oxopentanoate;3-methyl-4-oxopentanoate;3-oxobutanoate

butan-2-one;2-methyl-4-oxopentanoate;3-methyl-4-oxopentanoate;3-oxobutanoate (PubChem CID 162054090) has the molecular formula C20H31O10-3 and a molecular weight of 431.46 g/mol. Its IUPAC name is butan-2-one;2-methyl-4-oxopentanoate;3-methyl-4-oxopentanoate;3-oxobutanoate.

Molecular Properties

Compound Namebutan-2-one;2-methyl-4-oxopentanoate;3-methyl-4-oxopentanoate;3-oxobutanoate
PubChem CID162054090
Molecular FormulaC20H31O10-3
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Namebutan-2-one;2-methyl-4-oxopentanoate;3-methyl-4-oxopentanoate;3-oxobutanoate
SMILESCC(=O)C(C)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(C)C(=O)[O-].CCC(C)=O
InChIInChI=1S/2C6H10O3.C4H6O3.C4H8O/c1-4(5(2)7)3-6(8)9;1-4(6(8)9)3-5(2)7;1-3(5)2-4(6)7;1-3-4(2)5/h2*4H,3H2,1-2H3,(H,8,9);2H2,1H3,(H,6,7);3H2,1-2H3/p-3
InChIKeyYYYCOKYGGFABOY-UHFFFAOYSA-K
XLogP-1.60
TPSA188.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 5-1.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-4-oxopentanoate
CID 51382637
dipotassium;2-methylbutanedioate
CID 87067134
cobalt(3+);3-oxobutanoate;bis(propan-2-olate)
CID 173419525
hexakis(3-oxobutanoate);tungsten
CID 173116333
barium(2+);bis(3-oxobutanoate)
CID 87577047
nickel(2+);3-oxobutanoate
CID 22242614
tris(3-oxobutanoate);vanadium
CID 14671412
pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium)
CID 19008568
bis(3-oxobutanoate);propylaluminum(2+)
CID 175370706
2-methylbutanedioate;bis(triphenylsulfanium)
CID 87067143
N,N-diethylethanamine;3-oxobutanoate
CID 19857191
3-(propan-2-ylamino)hexane-2,5-dione
CID 178008293

Frequently Asked Questions

What is the IUPAC name of butan-2-one;2-methyl-4-oxopentanoate;3-methyl-4-oxopentanoate;3-oxobutanoate?
The IUPAC name of butan-2-one;2-methyl-4-oxopentanoate;3-methyl-4-oxopentanoate;3-oxobutanoate (CID 162054090) is butan-2-one;2-methyl-4-oxopentanoate;3-methyl-4-oxopentanoate;3-oxobutanoate.
What is the SMILES notation for butan-2-one;2-methyl-4-oxopentanoate;3-methyl-4-oxopentanoate;3-oxobutanoate?
The canonical SMILES for butan-2-one;2-methyl-4-oxopentanoate;3-methyl-4-oxopentanoate;3-oxobutanoate is CC(=O)C(C)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(C)C(=O)[O-].CCC(C)=O.
What is the InChIKey of butan-2-one;2-methyl-4-oxopentanoate;3-methyl-4-oxopentanoate;3-oxobutanoate?
The InChIKey is YYYCOKYGGFABOY-UHFFFAOYSA-K. The full InChI is InChI=1S/2C6H10O3.C4H6O3.C4H8O/c1-4(5(2)7)3-6(8)9;1-4(6(8)9)3-5(2)7;1-3(5)2-4(6)7;1-3-4(2)5/h2*4H,3H2,1-2H3,(H,8,9);2H2,1H3,(H,6,7);3H2,1-2H3/p-3.
What are the key properties of butan-2-one;2-methyl-4-oxopentanoate;3-methyl-4-oxopentanoate;3-oxobutanoate?
butan-2-one;2-methyl-4-oxopentanoate;3-methyl-4-oxopentanoate;3-oxobutanoate has a molecular weight of 431.46 g/mol, XLogP of -1.60, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;2-methyl-4-oxopentanoate;3-methyl-4-oxopentanoate;3-oxobutanoate is sourced from PubChem (CID 162054090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).