decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)

C32H66O12 — CID 175774423

IUPACdecanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C16H32O2.C10H18O4.2C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;11-9(12)7-5-3-1-2-4-6-8-10(13)14;2*4-1-3(6)2-5/h2-15H2,1H3,(H,17,18);1-8H2,(H,11,12)(H,13,14);2*3-6H,1-2H2
InChIKeyQLVCHSLZIBRXMZ-UHFFFAOYSA-N
MW642.87 g/mol
LogP4.49
Rot. Bonds27

About decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)

decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol) (PubChem CID 175774423) has the molecular formula C32H66O12 and a molecular weight of 642.87 g/mol. Its IUPAC name is decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol).

Molecular Properties

Compound Namedecanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
PubChem CID175774423
Molecular FormulaC32H66O12
Molecular Weight642.87 g/mol
Exact Mass642.46
IUPAC Namedecanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C16H32O2.C10H18O4.2C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;11-9(12)7-5-3-1-2-4-6-8-10(13)14;2*4-1-3(6)2-5/h2-15H2,1H3,(H,17,18);1-8H2,(H,11,12)(H,13,14);2*3-6H,1-2H2
InChIKeyQLVCHSLZIBRXMZ-UHFFFAOYSA-N
XLogP4.49
TPSA233.28 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.87
LogP ≤ 54.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

propane-1,2,3-triol;tetradecanoic acid
CID 19606662
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 159219388
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599
dodecakis(octanoic acid);decakis(propane-1,2,3-triol)
CID 173131285
hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 160909633
tetrakis(decanoic acid);pentakis(propane-1,2,3-triol)
CID 159712204
tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)
CID 162108815
decanoic acid;octanoic acid;decakis(propane-1,2,3-triol)
CID 173290043
docosanoic acid;tris(propane-1,2,3-triol)
CID 163939719
decakis(octadecanoic acid);decakis(propane-1,2,3-triol)
CID 159703751

Frequently Asked Questions

What is the IUPAC name of decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)?
The IUPAC name of decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol) (CID 175774423) is decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol).
What is the SMILES notation for decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)?
The canonical SMILES for decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol) is CCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.
What is the InChIKey of decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)?
The InChIKey is QLVCHSLZIBRXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C10H18O4.2C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;11-9(12)7-5-3-1-2-4-6-8-10(13)14;2*4-1-3(6)2-5/h2-15H2,1H3,(H,17,18);1-8H2,(H,11,12)(H,13,14);2*3-6H,1-2H2.
What are the key properties of decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)?
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol) has a molecular weight of 642.87 g/mol, XLogP of 4.49, 27 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol) is sourced from PubChem (CID 175774423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).