ditetradecanoyl hexanedioate

C34H62O6 — CID 175560209

IUPACditetradecanoyl hexanedioate
SMILESCCCCCCCCCCCCCC(=O)OC(=O)CCCCC(=O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H62O6/c1-3-5-7-9-11-13-15-17-19-21-23-27-31(35)39-33(37)29-25-26-30-34(38)40-32(36)28-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
InChIKeyRWMBJZLYZABFQI-UHFFFAOYSA-N
MW566.86 g/mol
LogP10.09
Rot. Bonds29

About ditetradecanoyl hexanedioate

ditetradecanoyl hexanedioate (PubChem CID 175560209) has the molecular formula C34H62O6 and a molecular weight of 566.86 g/mol. Its IUPAC name is ditetradecanoyl hexanedioate.

Molecular Properties

Compound Nameditetradecanoyl hexanedioate
PubChem CID175560209
Molecular FormulaC34H62O6
Molecular Weight566.86 g/mol
Exact Mass566.45
IUPAC Nameditetradecanoyl hexanedioate
SMILESCCCCCCCCCCCCCC(=O)OC(=O)CCCCC(=O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H62O6/c1-3-5-7-9-11-13-15-17-19-21-23-27-31(35)39-33(37)29-25-26-30-34(38)40-32(36)28-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
InChIKeyRWMBJZLYZABFQI-UHFFFAOYSA-N
XLogP10.09
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.86
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
dodecanoyl dodecanoate;sulfane
CID 174888621
ethane;octadecanoyl octadecanoate
CID 174636018
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
alumane;tetradecanoyl tetradecanoate;zinc
CID 173056587
lithium;hydride;octadecanoyl octadecanoate
CID 173213572
dodecanoyl dodecanoate;ethanol
CID 157135932
sodium;hydride;octanoyl octadecanoate
CID 173299765
dimagnesium;hydride;octanoyl nonanoate
CID 173350216

Frequently Asked Questions

What is the IUPAC name of ditetradecanoyl hexanedioate?
The IUPAC name of ditetradecanoyl hexanedioate (CID 175560209) is ditetradecanoyl hexanedioate.
What is the SMILES notation for ditetradecanoyl hexanedioate?
The canonical SMILES for ditetradecanoyl hexanedioate is CCCCCCCCCCCCCC(=O)OC(=O)CCCCC(=O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of ditetradecanoyl hexanedioate?
The InChIKey is RWMBJZLYZABFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O6/c1-3-5-7-9-11-13-15-17-19-21-23-27-31(35)39-33(37)29-25-26-30-34(38)40-32(36)28-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3.
What are the key properties of ditetradecanoyl hexanedioate?
ditetradecanoyl hexanedioate has a molecular weight of 566.86 g/mol, XLogP of 10.09, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditetradecanoyl hexanedioate is sourced from PubChem (CID 175560209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).