2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate

C39H78O7 — CID 175019515

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC.OCC(CO)(CO)CO
InChIInChI=1S/C34H66O3.C5H12O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-34(36)37-33(35)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;6-1-5(2-7,3-8)4-9/h3-32H2,1-2H3;6-9H,1-4H2
InChIKeyDAKNPWGHMFDWHK-UHFFFAOYSA-N
MW659.05 g/mol
LogP9.74
Rot. Bonds34

About 2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate

2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate (PubChem CID 175019515) has the molecular formula C39H78O7 and a molecular weight of 659.05 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate
PubChem CID175019515
Molecular FormulaC39H78O7
Molecular Weight659.05 g/mol
Exact Mass658.57
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC.OCC(CO)(CO)CO
InChIInChI=1S/C34H66O3.C5H12O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-34(36)37-33(35)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;6-1-5(2-7,3-8)4-9/h3-32H2,1-2H3;6-9H,1-4H2
InChIKeyDAKNPWGHMFDWHK-UHFFFAOYSA-N
XLogP9.74
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.05
LogP ≤ 59.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

dodecanoyl dodecanoate;ethanol
CID 157135932
henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;sulfane
CID 174888621
1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate
CID 138401472
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
alumane;tetradecanoyl tetradecanoate;zinc
CID 173056587
lithium;hydride;octadecanoyl octadecanoate
CID 173213572

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate (CID 175019515) is 2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate?
The InChIKey is DAKNPWGHMFDWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O3.C5H12O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-34(36)37-33(35)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;6-1-5(2-7,3-8)4-9/h3-32H2,1-2H3;6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate?
2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate has a molecular weight of 659.05 g/mol, XLogP of 9.74, 34 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate is sourced from PubChem (CID 175019515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).