tris(4-hydroxybutanoyloxy)methyl 4-hydroxybutanoate

C17H28O12 — CID 139267372

IUPACtris(4-hydroxybutanoyloxy)methyl 4-hydroxybutanoate
SMILESO=C(CCCO)OC(OC(=O)CCCO)(OC(=O)CCCO)OC(=O)CCCO
InChIInChI=1S/C17H28O12/c18-9-1-5-13(22)26-17(27-14(23)6-2-10-19,28-15(24)7-3-11-20)29-16(25)8-4-12-21/h18-21H,1-12H2
InChIKeyTUECSIOWPUKPSV-UHFFFAOYSA-N
MW424.40 g/mol
LogP-1.14
Rot. Bonds16

About tris(4-hydroxybutanoyloxy)methyl 4-hydroxybutanoate

tris(4-hydroxybutanoyloxy)methyl 4-hydroxybutanoate (PubChem CID 139267372) has the molecular formula C17H28O12 and a molecular weight of 424.40 g/mol. Its IUPAC name is tris(4-hydroxybutanoyloxy)methyl 4-hydroxybutanoate.

Molecular Properties

Compound Nametris(4-hydroxybutanoyloxy)methyl 4-hydroxybutanoate
PubChem CID139267372
Molecular FormulaC17H28O12
Molecular Weight424.40 g/mol
Exact Mass424.16
IUPAC Nametris(4-hydroxybutanoyloxy)methyl 4-hydroxybutanoate
SMILESO=C(CCCO)OC(OC(=O)CCCO)(OC(=O)CCCO)OC(=O)CCCO
InChIInChI=1S/C17H28O12/c18-9-1-5-13(22)26-17(27-14(23)6-2-10-19,28-15(24)7-3-11-20)29-16(25)8-4-12-21/h18-21H,1-12H2
InChIKeyTUECSIOWPUKPSV-UHFFFAOYSA-N
XLogP-1.14
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.40
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tris(4-hydroxybutanoyloxy)methyl 4-hydroxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trifluoromethyl 4-hydroxybutanoate
CID 59923275
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
[1-hydroxy-1-(methylamino)propyl] 4-hydroxybutanoate
CID 54396870
bis(4-hydroxybutanoyloxy)bismuthanyl 4-hydroxybutanoate
CID 141066458
propanoyl 4-hydroxybutanoate
CID 88799917
phosphono 4-hydroxybutanoate
CID 141302386
sodium;tridecanoate;tri(tridecanoyloxy)methyl tridecanoate
CID 169102476
ditert-butyl pentanedioate
CID 3016405
tert-butyl 4-(5-hydroxypentylamino)butanoate
CID 176899460
6-oxo-6-(1,1,6-trihydroxyhexoxy)hexanoic acid
CID 88746025
(6-hydroxy-3-methylhexan-3-yl) pentanoate
CID 88900060
prop-2-enyl 4-hydroxybutanoate
CID 11367059

Frequently Asked Questions

What is the IUPAC name of tris(4-hydroxybutanoyloxy)methyl 4-hydroxybutanoate?
The IUPAC name of tris(4-hydroxybutanoyloxy)methyl 4-hydroxybutanoate (CID 139267372) is tris(4-hydroxybutanoyloxy)methyl 4-hydroxybutanoate.
What is the SMILES notation for tris(4-hydroxybutanoyloxy)methyl 4-hydroxybutanoate?
The canonical SMILES for tris(4-hydroxybutanoyloxy)methyl 4-hydroxybutanoate is O=C(CCCO)OC(OC(=O)CCCO)(OC(=O)CCCO)OC(=O)CCCO.
What is the InChIKey of tris(4-hydroxybutanoyloxy)methyl 4-hydroxybutanoate?
The InChIKey is TUECSIOWPUKPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O12/c18-9-1-5-13(22)26-17(27-14(23)6-2-10-19,28-15(24)7-3-11-20)29-16(25)8-4-12-21/h18-21H,1-12H2.
What are the key properties of tris(4-hydroxybutanoyloxy)methyl 4-hydroxybutanoate?
tris(4-hydroxybutanoyloxy)methyl 4-hydroxybutanoate has a molecular weight of 424.40 g/mol, XLogP of -1.14, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-hydroxybutanoyloxy)methyl 4-hydroxybutanoate is sourced from PubChem (CID 139267372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).