methyl 4-oxopentanoate;propan-2-one

C9H16O4 — CID 102601184

IUPACmethyl 4-oxopentanoate;propan-2-one
SMILESCC(C)=O.COC(=O)CCC(C)=O
InChIInChI=1S/C6H10O3.C3H6O/c1-5(7)3-4-6(8)9-2;1-3(2)4/h3-4H2,1-2H3;1-2H3
InChIKeySJFMIHAZCNIWCG-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.12
Rot. Bonds3

About methyl 4-oxopentanoate;propan-2-one

methyl 4-oxopentanoate;propan-2-one (PubChem CID 102601184) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl 4-oxopentanoate;propan-2-one.

Molecular Properties

Compound Namemethyl 4-oxopentanoate;propan-2-one
PubChem CID102601184
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl 4-oxopentanoate;propan-2-one
SMILESCC(C)=O.COC(=O)CCC(C)=O
InChIInChI=1S/C6H10O3.C3H6O/c1-5(7)3-4-6(8)9-2;1-3(2)4/h3-4H2,1-2H3;1-2H3
InChIKeySJFMIHAZCNIWCG-UHFFFAOYSA-N
XLogP1.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methane;methyl 4-oxopentanoate
CID 157451764
methyl 7-oxooctanoate
CID 539108
methyl 4-oxopentaneperoxoate
CID 172701300
dimethyl (E)-3-methylhex-2-enedioate
CID 134916664
hexane-2,5-dione
CID 8035
methane;methyl 3-hydroxypropanoate
CID 165023436
heptan-2-one;methyl hexanoate
CID 154942909
methyl 3-[2-[bis(3-oxobutyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 89253634
methyl 3-(3-methoxy-3-oxopropyl)germylpropanoate
CID 173417413
4-methoxy-4-oxobutanoate
CID 6930703
methyl 3-[(3-methoxy-3-oxopropyl)-methylarsanyl]propanoate
CID 13124175
methanol;4-methoxy-4-oxobutanoic acid
CID 91072132

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxopentanoate;propan-2-one?
The IUPAC name of methyl 4-oxopentanoate;propan-2-one (CID 102601184) is methyl 4-oxopentanoate;propan-2-one.
What is the SMILES notation for methyl 4-oxopentanoate;propan-2-one?
The canonical SMILES for methyl 4-oxopentanoate;propan-2-one is CC(C)=O.COC(=O)CCC(C)=O.
What is the InChIKey of methyl 4-oxopentanoate;propan-2-one?
The InChIKey is SJFMIHAZCNIWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C3H6O/c1-5(7)3-4-6(8)9-2;1-3(2)4/h3-4H2,1-2H3;1-2H3.
What are the key properties of methyl 4-oxopentanoate;propan-2-one?
methyl 4-oxopentanoate;propan-2-one has a molecular weight of 188.22 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxopentanoate;propan-2-one is sourced from PubChem (CID 102601184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).