[1-butoxy-2-(3-oxobutanoyloxy)propan-2-yl] 3-oxobutanoate

C15H24O7 — CID 88954093

IUPAC[1-butoxy-2-(3-oxobutanoyloxy)propan-2-yl] 3-oxobutanoate
SMILESCCCCOCC(C)(OC(=O)CC(C)=O)OC(=O)CC(C)=O
InChIInChI=1S/C15H24O7/c1-5-6-7-20-10-15(4,21-13(18)8-11(2)16)22-14(19)9-12(3)17/h5-10H2,1-4H3
InChIKeyJUUQJOFNOPFMRE-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.56
Rot. Bonds11

About [1-butoxy-2-(3-oxobutanoyloxy)propan-2-yl] 3-oxobutanoate

[1-butoxy-2-(3-oxobutanoyloxy)propan-2-yl] 3-oxobutanoate (PubChem CID 88954093) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is [1-butoxy-2-(3-oxobutanoyloxy)propan-2-yl] 3-oxobutanoate.

Molecular Properties

Compound Name[1-butoxy-2-(3-oxobutanoyloxy)propan-2-yl] 3-oxobutanoate
PubChem CID88954093
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Name[1-butoxy-2-(3-oxobutanoyloxy)propan-2-yl] 3-oxobutanoate
SMILESCCCCOCC(C)(OC(=O)CC(C)=O)OC(=O)CC(C)=O
InChIInChI=1S/C15H24O7/c1-5-6-7-20-10-15(4,21-13(18)8-11(2)16)22-14(19)9-12(3)17/h5-10H2,1-4H3
InChIKeyJUUQJOFNOPFMRE-UHFFFAOYSA-N
XLogP1.56
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-butoxybutane;propan-2-one
CID 18424800
methyl 3-butoxy-2,2-dimethylpropanoate
CID 79623220
acetic acid;1-butoxybutane
CID 22256220
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
butan-2-one;1-butoxybutane;ethane-1,2-diol
CID 174957040
butyl 3-oxobutanoate;ethyl 3-oxobutanoate
CID 146405980
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
11-butoxyundecan-2-one
CID 175547866
methyl 2-(2-butoxyethoxy)acetate
CID 21093221
2-butoxyethyl 2-aminoacetate
CID 61304060
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053

Frequently Asked Questions

What is the IUPAC name of [1-butoxy-2-(3-oxobutanoyloxy)propan-2-yl] 3-oxobutanoate?
The IUPAC name of [1-butoxy-2-(3-oxobutanoyloxy)propan-2-yl] 3-oxobutanoate (CID 88954093) is [1-butoxy-2-(3-oxobutanoyloxy)propan-2-yl] 3-oxobutanoate.
What is the SMILES notation for [1-butoxy-2-(3-oxobutanoyloxy)propan-2-yl] 3-oxobutanoate?
The canonical SMILES for [1-butoxy-2-(3-oxobutanoyloxy)propan-2-yl] 3-oxobutanoate is CCCCOCC(C)(OC(=O)CC(C)=O)OC(=O)CC(C)=O.
What is the InChIKey of [1-butoxy-2-(3-oxobutanoyloxy)propan-2-yl] 3-oxobutanoate?
The InChIKey is JUUQJOFNOPFMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O7/c1-5-6-7-20-10-15(4,21-13(18)8-11(2)16)22-14(19)9-12(3)17/h5-10H2,1-4H3.
What are the key properties of [1-butoxy-2-(3-oxobutanoyloxy)propan-2-yl] 3-oxobutanoate?
[1-butoxy-2-(3-oxobutanoyloxy)propan-2-yl] 3-oxobutanoate has a molecular weight of 316.35 g/mol, XLogP of 1.56, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butoxy-2-(3-oxobutanoyloxy)propan-2-yl] 3-oxobutanoate is sourced from PubChem (CID 88954093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).