dodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate

C28H48O11 — CID 101074650

IUPACdodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate
SMILESCCCCCCCCCCCCOC(=O)c1cc(OCC(O)CO)c(OCC(O)CO)c(OCC(O)CO)c1
InChIInChI=1S/C28H48O11/c1-2-3-4-5-6-7-8-9-10-11-12-36-28(35)21-13-25(37-18-22(32)15-29)27(39-20-24(34)17-31)26(14-21)38-19-23(33)16-30/h13-14,22-24,29-34H,2-12,15-20H2,1H3
InChIKeyXNYDTQXVJLGRSJ-UHFFFAOYSA-N
MW560.68 g/mol
LogP1.96
Rot. Bonds24

About dodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate

dodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate (PubChem CID 101074650) has the molecular formula C28H48O11 and a molecular weight of 560.68 g/mol. Its IUPAC name is dodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate.

Molecular Properties

Compound Namedodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate
PubChem CID101074650
Molecular FormulaC28H48O11
Molecular Weight560.68 g/mol
Exact Mass560.32
IUPAC Namedodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate
SMILESCCCCCCCCCCCCOC(=O)c1cc(OCC(O)CO)c(OCC(O)CO)c(OCC(O)CO)c1
InChIInChI=1S/C28H48O11/c1-2-3-4-5-6-7-8-9-10-11-12-36-28(35)21-13-25(37-18-22(32)15-29)27(39-20-24(34)17-31)26(14-21)38-19-23(33)16-30/h13-14,22-24,29-34H,2-12,15-20H2,1H3
InChIKeyXNYDTQXVJLGRSJ-UHFFFAOYSA-N
XLogP1.96
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 51.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate
CID 10395776
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
3-[10-[3-[3,4,5-tris(2-octyldodecoxy)benzoyl]oxypropyl]phenazin-5-yl]propyl 3,4,5-tris(2-octyldodecoxy)benzoate
CID 102440064
decyl 2,3-dihydroxypropyl carbonate
CID 11265856
decyl 3,5-diaminobenzoate
CID 22501528
6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate
CID 101262341
octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate
CID 141363618
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658

Frequently Asked Questions

What is the IUPAC name of dodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate?
The IUPAC name of dodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate (CID 101074650) is dodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate.
What is the SMILES notation for dodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate?
The canonical SMILES for dodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate is CCCCCCCCCCCCOC(=O)c1cc(OCC(O)CO)c(OCC(O)CO)c(OCC(O)CO)c1.
What is the InChIKey of dodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate?
The InChIKey is XNYDTQXVJLGRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O11/c1-2-3-4-5-6-7-8-9-10-11-12-36-28(35)21-13-25(37-18-22(32)15-29)27(39-20-24(34)17-31)26(14-21)38-19-23(33)16-30/h13-14,22-24,29-34H,2-12,15-20H2,1H3.
What are the key properties of dodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate?
dodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate has a molecular weight of 560.68 g/mol, XLogP of 1.96, 24 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate is sourced from PubChem (CID 101074650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).