tetradecanoyl 3-hexyl-3-methyltridecanoate

C34H66O3 — CID 174925104

IUPACtetradecanoyl 3-hexyl-3-methyltridecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(=O)CC(C)(CCCCCC)CCCCCCCCCC
InChIInChI=1S/C34H66O3/c1-5-8-11-14-16-18-19-20-21-23-25-28-32(35)37-33(36)31-34(4,29-26-13-10-7-3)30-27-24-22-17-15-12-9-6-2/h5-31H2,1-4H3
InChIKeyZMQPKPUVNGPDDC-UHFFFAOYSA-N
MW522.90 g/mol
LogP11.65
Rot. Bonds28

About tetradecanoyl 3-hexyl-3-methyltridecanoate

tetradecanoyl 3-hexyl-3-methyltridecanoate (PubChem CID 174925104) has the molecular formula C34H66O3 and a molecular weight of 522.90 g/mol. Its IUPAC name is tetradecanoyl 3-hexyl-3-methyltridecanoate.

Molecular Properties

Compound Nametetradecanoyl 3-hexyl-3-methyltridecanoate
PubChem CID174925104
Molecular FormulaC34H66O3
Molecular Weight522.90 g/mol
Exact Mass522.50
IUPAC Nametetradecanoyl 3-hexyl-3-methyltridecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(=O)CC(C)(CCCCCC)CCCCCCCCCC
InChIInChI=1S/C34H66O3/c1-5-8-11-14-16-18-19-20-21-23-25-28-32(35)37-33(36)31-34(4,29-26-13-10-7-3)30-27-24-22-17-15-12-9-6-2/h5-31H2,1-4H3
InChIKeyZMQPKPUVNGPDDC-UHFFFAOYSA-N
XLogP11.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.90
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
methyl 3-dodecyl-3-methylpentadecanoate
CID 175183210
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;sulfane
CID 174888621
(2-decyl-2-methyltetradecyl) dodecanoate
CID 138503814
(2-methyl-2-octyldodecyl) dodecanoate
CID 138503903
(2-hexyl-2-methyldecyl) octadecanoate
CID 138503916
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344

Frequently Asked Questions

What is the IUPAC name of tetradecanoyl 3-hexyl-3-methyltridecanoate?
The IUPAC name of tetradecanoyl 3-hexyl-3-methyltridecanoate (CID 174925104) is tetradecanoyl 3-hexyl-3-methyltridecanoate.
What is the SMILES notation for tetradecanoyl 3-hexyl-3-methyltridecanoate?
The canonical SMILES for tetradecanoyl 3-hexyl-3-methyltridecanoate is CCCCCCCCCCCCCC(=O)OC(=O)CC(C)(CCCCCC)CCCCCCCCCC.
What is the InChIKey of tetradecanoyl 3-hexyl-3-methyltridecanoate?
The InChIKey is ZMQPKPUVNGPDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O3/c1-5-8-11-14-16-18-19-20-21-23-25-28-32(35)37-33(36)31-34(4,29-26-13-10-7-3)30-27-24-22-17-15-12-9-6-2/h5-31H2,1-4H3.
What are the key properties of tetradecanoyl 3-hexyl-3-methyltridecanoate?
tetradecanoyl 3-hexyl-3-methyltridecanoate has a molecular weight of 522.90 g/mol, XLogP of 11.65, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecanoyl 3-hexyl-3-methyltridecanoate is sourced from PubChem (CID 174925104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).