methyl 3-propanoyloxypropanoate;3-oxobutyl propanoate

C14H24O7 — CID 160585097

IUPACmethyl 3-propanoyloxypropanoate;3-oxobutyl propanoate
SMILESCCC(=O)OCCC(=O)OC.CCC(=O)OCCC(C)=O
InChIInChI=1S/C7H12O4.C7H12O3/c1-3-6(8)11-5-4-7(9)10-2;1-3-7(9)10-5-4-6(2)8/h3-5H2,1-2H3;3-5H2,1-2H3
InChIKeyRCHHDABLRWQTAR-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.42
Rot. Bonds8

About methyl 3-propanoyloxypropanoate;3-oxobutyl propanoate

methyl 3-propanoyloxypropanoate;3-oxobutyl propanoate (PubChem CID 160585097) has the molecular formula C14H24O7 and a molecular weight of 304.34 g/mol. Its IUPAC name is methyl 3-propanoyloxypropanoate;3-oxobutyl propanoate.

Molecular Properties

Compound Namemethyl 3-propanoyloxypropanoate;3-oxobutyl propanoate
PubChem CID160585097
Molecular FormulaC14H24O7
Molecular Weight304.34 g/mol
Exact Mass304.15
IUPAC Namemethyl 3-propanoyloxypropanoate;3-oxobutyl propanoate
SMILESCCC(=O)OCCC(=O)OC.CCC(=O)OCCC(C)=O
InChIInChI=1S/C7H12O4.C7H12O3/c1-3-6(8)11-5-4-7(9)10-2;1-3-7(9)10-5-4-6(2)8/h3-5H2,1-2H3;3-5H2,1-2H3
InChIKeyRCHHDABLRWQTAR-UHFFFAOYSA-N
XLogP1.42
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(3-amino-3-oxopropyl) propanoate
CID 54518941
2-chloroethyl 3-propanoyloxypropanoate
CID 173277422
methane;methyl 4-oxopentanoate
CID 157451764
methyl 4-oxopentanoate;propan-2-one
CID 102601184
methyl 3-[3-(3-oxobutoxy)cyclobutyl]oxypropanoate
CID 174153934
methyl propanoate;dihydrochloride
CID 140968159
CID 87773794
CID 87773794
1-hydroxypropan-2-one;methane;methyl propanoate
CID 162000894
methyl 7-oxooctanoate
CID 539108
4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate
CID 160907308
dibutyl-[2-(3-methoxy-3-oxopropoxy)-2-oxoethyl]sulfanium
CID 58780009
heptan-2-one;methyl hexanoate
CID 154942909

Frequently Asked Questions

What is the IUPAC name of methyl 3-propanoyloxypropanoate;3-oxobutyl propanoate?
The IUPAC name of methyl 3-propanoyloxypropanoate;3-oxobutyl propanoate (CID 160585097) is methyl 3-propanoyloxypropanoate;3-oxobutyl propanoate.
What is the SMILES notation for methyl 3-propanoyloxypropanoate;3-oxobutyl propanoate?
The canonical SMILES for methyl 3-propanoyloxypropanoate;3-oxobutyl propanoate is CCC(=O)OCCC(=O)OC.CCC(=O)OCCC(C)=O.
What is the InChIKey of methyl 3-propanoyloxypropanoate;3-oxobutyl propanoate?
The InChIKey is RCHHDABLRWQTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.C7H12O3/c1-3-6(8)11-5-4-7(9)10-2;1-3-7(9)10-5-4-6(2)8/h3-5H2,1-2H3;3-5H2,1-2H3.
What are the key properties of methyl 3-propanoyloxypropanoate;3-oxobutyl propanoate?
methyl 3-propanoyloxypropanoate;3-oxobutyl propanoate has a molecular weight of 304.34 g/mol, XLogP of 1.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-propanoyloxypropanoate;3-oxobutyl propanoate is sourced from PubChem (CID 160585097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).