butanoyl butanoate

C8H14O3 — CID 7798

IUPACbutanoyl butanoate
SMILESCCCC(=O)OC(=O)CCC
InChIInChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3
InChIKeyYHASWHZGWUONAO-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.66
Rot. Bonds4

About butanoyl butanoate

butanoyl butanoate (PubChem CID 7798) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is butanoyl butanoate.

Molecular Properties

Compound Namebutanoyl butanoate
PubChem CID7798
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namebutanoyl butanoate
SMILESCCCC(=O)OC(=O)CCC
InChIInChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3
InChIKeyYHASWHZGWUONAO-UHFFFAOYSA-N
XLogP1.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanoyl butanoate?
The IUPAC name of butanoyl butanoate (CID 7798) is butanoyl butanoate.
What is the SMILES notation for butanoyl butanoate?
The canonical SMILES for butanoyl butanoate is CCCC(=O)OC(=O)CCC.
What is the InChIKey of butanoyl butanoate?
The InChIKey is YHASWHZGWUONAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3.
What are the key properties of butanoyl butanoate?
butanoyl butanoate has a molecular weight of 158.20 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl butanoate is sourced from PubChem (CID 7798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).