bis(2-ethylbutanoate);propanedial

C15H26O6-2 — CID 21247443

IUPACbis(2-ethylbutanoate);propanedial
SMILESCCC(CC)C(=O)[O-].CCC(CC)C(=O)[O-].O=CCC=O
InChIInChI=1S/2C6H12O2.C3H4O2/c2*1-3-5(4-2)6(7)8;4-2-1-3-5/h2*5H,3-4H2,1-2H3,(H,7,8);2-3H,1H2/p-2
InChIKeyIBFATBOFXUVHCT-UHFFFAOYSA-L
MW302.37 g/mol
LogP0.12
Rot. Bonds8

About bis(2-ethylbutanoate);propanedial

bis(2-ethylbutanoate);propanedial (PubChem CID 21247443) has the molecular formula C15H26O6-2 and a molecular weight of 302.37 g/mol. Its IUPAC name is bis(2-ethylbutanoate);propanedial.

Molecular Properties

Compound Namebis(2-ethylbutanoate);propanedial
PubChem CID21247443
Molecular FormulaC15H26O6-2
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Namebis(2-ethylbutanoate);propanedial
SMILESCCC(CC)C(=O)[O-].CCC(CC)C(=O)[O-].O=CCC=O
InChIInChI=1S/2C6H12O2.C3H4O2/c2*1-3-5(4-2)6(7)8;4-2-1-3-5/h2*5H,3-4H2,1-2H3,(H,7,8);2-3H,1H2/p-2
InChIKeyIBFATBOFXUVHCT-UHFFFAOYSA-L
XLogP0.12
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

lithium 2-ethylbutanoate
CID 23681528
tris(2-ethylbutanoate);niobium(3+)
CID 173096666
sodium 2-(hydroxymethyl)butanoate
CID 23711714
dipotassium;2-ethylbutanedioate
CID 172823194
(E)-2-ethylhept-4-enoate
CID 23023844
bis(copper(1+));bis(2-ethylhexanoate)
CID 21116994
gallium 2-ethylhexanoate
CID 21118224
bis(2-ethylhexanoate);zirconium(2+)
CID 13388286
CID 21474875
CID 21474875
tetrakis(2-ethylhexanoate);tin(4+)
CID 22506300
tetrakis(2-ethylhexanoate);thorium(4+)
CID 175390088
bis(2-ethylhexanoate);molybdenum(2+)
CID 19602338

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylbutanoate);propanedial?
The IUPAC name of bis(2-ethylbutanoate);propanedial (CID 21247443) is bis(2-ethylbutanoate);propanedial.
What is the SMILES notation for bis(2-ethylbutanoate);propanedial?
The canonical SMILES for bis(2-ethylbutanoate);propanedial is CCC(CC)C(=O)[O-].CCC(CC)C(=O)[O-].O=CCC=O.
What is the InChIKey of bis(2-ethylbutanoate);propanedial?
The InChIKey is IBFATBOFXUVHCT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H12O2.C3H4O2/c2*1-3-5(4-2)6(7)8;4-2-1-3-5/h2*5H,3-4H2,1-2H3,(H,7,8);2-3H,1H2/p-2.
What are the key properties of bis(2-ethylbutanoate);propanedial?
bis(2-ethylbutanoate);propanedial has a molecular weight of 302.37 g/mol, XLogP of 0.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylbutanoate);propanedial is sourced from PubChem (CID 21247443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).