butyl 3-hydroxy-3-(3-hydroxybutanoyloxy)butanoate

C12H22O6 — CID 175200786

IUPACbutyl 3-hydroxy-3-(3-hydroxybutanoyloxy)butanoate
SMILESCCCCOC(=O)CC(C)(O)OC(=O)CC(C)O
InChIInChI=1S/C12H22O6/c1-4-5-6-17-11(15)8-12(3,16)18-10(14)7-9(2)13/h9,13,16H,4-8H2,1-3H3
InChIKeyUGYXQRQNXAQOBY-UHFFFAOYSA-N
MW262.30 g/mol
LogP0.74
Rot. Bonds8

About butyl 3-hydroxy-3-(3-hydroxybutanoyloxy)butanoate

butyl 3-hydroxy-3-(3-hydroxybutanoyloxy)butanoate (PubChem CID 175200786) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is butyl 3-hydroxy-3-(3-hydroxybutanoyloxy)butanoate.

Molecular Properties

Compound Namebutyl 3-hydroxy-3-(3-hydroxybutanoyloxy)butanoate
PubChem CID175200786
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Namebutyl 3-hydroxy-3-(3-hydroxybutanoyloxy)butanoate
SMILESCCCCOC(=O)CC(C)(O)OC(=O)CC(C)O
InChIInChI=1S/C12H22O6/c1-4-5-6-17-11(15)8-12(3,16)18-10(14)7-9(2)13/h9,13,16H,4-8H2,1-3H3
InChIKeyUGYXQRQNXAQOBY-UHFFFAOYSA-N
XLogP0.74
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

decyl 3-hydroxybutanoate;2-methylbutan-2-ol
CID 91428720
dodecyl 3-hydroxybutanoate
CID 18955122
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
butyl 3,3-dihydroxybutanoate
CID 166790981
1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate
CID 129183738
octyl 3,3,4-trimethylpentanoate
CID 174270900
butyl 3,3-dibutylheptanoate
CID 87595371
butyl 3-carboxyoxy-3-methylbutanoate
CID 88926419
butyl butanoate;propane-1,2-diol
CID 159909381
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
2-amino-4-butoxy-2-methyl-4-oxobutanoic acid
CID 54294843
pentyl 3-amino-3-methylbutanoate
CID 64701395

Frequently Asked Questions

What is the IUPAC name of butyl 3-hydroxy-3-(3-hydroxybutanoyloxy)butanoate?
The IUPAC name of butyl 3-hydroxy-3-(3-hydroxybutanoyloxy)butanoate (CID 175200786) is butyl 3-hydroxy-3-(3-hydroxybutanoyloxy)butanoate.
What is the SMILES notation for butyl 3-hydroxy-3-(3-hydroxybutanoyloxy)butanoate?
The canonical SMILES for butyl 3-hydroxy-3-(3-hydroxybutanoyloxy)butanoate is CCCCOC(=O)CC(C)(O)OC(=O)CC(C)O.
What is the InChIKey of butyl 3-hydroxy-3-(3-hydroxybutanoyloxy)butanoate?
The InChIKey is UGYXQRQNXAQOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-4-5-6-17-11(15)8-12(3,16)18-10(14)7-9(2)13/h9,13,16H,4-8H2,1-3H3.
What are the key properties of butyl 3-hydroxy-3-(3-hydroxybutanoyloxy)butanoate?
butyl 3-hydroxy-3-(3-hydroxybutanoyloxy)butanoate has a molecular weight of 262.30 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-hydroxy-3-(3-hydroxybutanoyloxy)butanoate is sourced from PubChem (CID 175200786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).