butanoyl 4-butanoyloxybutanoate

C12H20O5 — CID 88605153

IUPACbutanoyl 4-butanoyloxybutanoate
SMILESCCCC(=O)OCCCC(=O)OC(=O)CCC
InChIInChI=1S/C12H20O5/c1-3-6-10(13)16-9-5-8-12(15)17-11(14)7-4-2/h3-9H2,1-2H3
InChIKeyGPKHGZLZSVUNSK-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.98
Rot. Bonds8

About butanoyl 4-butanoyloxybutanoate

butanoyl 4-butanoyloxybutanoate (PubChem CID 88605153) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is butanoyl 4-butanoyloxybutanoate.

Molecular Properties

Compound Namebutanoyl 4-butanoyloxybutanoate
PubChem CID88605153
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namebutanoyl 4-butanoyloxybutanoate
SMILESCCCC(=O)OCCCC(=O)OC(=O)CCC
InChIInChI=1S/C12H20O5/c1-3-6-10(13)16-9-5-8-12(15)17-11(14)7-4-2/h3-9H2,1-2H3
InChIKeyGPKHGZLZSVUNSK-UHFFFAOYSA-N
XLogP1.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

docosanoyl docosanoate;tricosyl icosanoate
CID 175591446
pentyl butanoate
CID 10890
4-butanoyloxybutyl heptanoate
CID 176849500
pentadecyl butanoate
CID 560582
CID 161369205
CID 161369205
2-butanoyloxyethyl butanoate;methane
CID 161018761
butane;dodecyl butanoate
CID 91569021
3-silylpropyl butanoate
CID 154457340
dibutanoyl butanedioate
CID 88643975
pentyl hexanoate
CID 10886
dibutyl heptadecanedioate
CID 87117348
5-butanoyloxypentanoic acid
CID 54166172

Frequently Asked Questions

What is the IUPAC name of butanoyl 4-butanoyloxybutanoate?
The IUPAC name of butanoyl 4-butanoyloxybutanoate (CID 88605153) is butanoyl 4-butanoyloxybutanoate.
What is the SMILES notation for butanoyl 4-butanoyloxybutanoate?
The canonical SMILES for butanoyl 4-butanoyloxybutanoate is CCCC(=O)OCCCC(=O)OC(=O)CCC.
What is the InChIKey of butanoyl 4-butanoyloxybutanoate?
The InChIKey is GPKHGZLZSVUNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-3-6-10(13)16-9-5-8-12(15)17-11(14)7-4-2/h3-9H2,1-2H3.
What are the key properties of butanoyl 4-butanoyloxybutanoate?
butanoyl 4-butanoyloxybutanoate has a molecular weight of 244.29 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl 4-butanoyloxybutanoate is sourced from PubChem (CID 88605153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).