dodecanoyl dodecanoate;ethanol

C26H52O4 — CID 157135932

IUPACdodecanoyl dodecanoate;ethanol
SMILESCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC.CCO
InChIInChI=1S/C24H46O3.C2H6O/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-24(26)22-20-18-16-14-12-10-8-6-4-2;1-2-3/h3-22H2,1-2H3;3H,2H2,1H3
InChIKeyAJPUMPPMDPNQMF-UHFFFAOYSA-N
MW428.70 g/mol
LogP7.90
Rot. Bonds20

About dodecanoyl dodecanoate;ethanol

dodecanoyl dodecanoate;ethanol (PubChem CID 157135932) has the molecular formula C26H52O4 and a molecular weight of 428.70 g/mol. Its IUPAC name is dodecanoyl dodecanoate;ethanol.

Molecular Properties

Compound Namedodecanoyl dodecanoate;ethanol
PubChem CID157135932
Molecular FormulaC26H52O4
Molecular Weight428.70 g/mol
Exact Mass428.39
IUPAC Namedodecanoyl dodecanoate;ethanol
SMILESCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC.CCO
InChIInChI=1S/C24H46O3.C2H6O/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-24(26)22-20-18-16-14-12-10-8-6-4-2;1-2-3/h3-22H2,1-2H3;3H,2H2,1H3
InChIKeyAJPUMPPMDPNQMF-UHFFFAOYSA-N
XLogP7.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
alumane;tetradecanoyl tetradecanoate;zinc
CID 173056587
lithium;hydride;octadecanoyl octadecanoate
CID 173213572
sodium;hydride;octanoyl octadecanoate
CID 173299765
dimagnesium;hydride;octanoyl nonanoate
CID 173350216

Frequently Asked Questions

What is the IUPAC name of dodecanoyl dodecanoate;ethanol?
The IUPAC name of dodecanoyl dodecanoate;ethanol (CID 157135932) is dodecanoyl dodecanoate;ethanol.
What is the SMILES notation for dodecanoyl dodecanoate;ethanol?
The canonical SMILES for dodecanoyl dodecanoate;ethanol is CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC.CCO.
What is the InChIKey of dodecanoyl dodecanoate;ethanol?
The InChIKey is AJPUMPPMDPNQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O3.C2H6O/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-24(26)22-20-18-16-14-12-10-8-6-4-2;1-2-3/h3-22H2,1-2H3;3H,2H2,1H3.
What are the key properties of dodecanoyl dodecanoate;ethanol?
dodecanoyl dodecanoate;ethanol has a molecular weight of 428.70 g/mol, XLogP of 7.90, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoyl dodecanoate;ethanol is sourced from PubChem (CID 157135932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).