tetradecyl 2-tert-butylhexadecanoate

C34H68O2 — CID 174632732

IUPACtetradecyl 2-tert-butylhexadecanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCC)C(C)(C)C
InChIInChI=1S/C34H68O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34(3,4)5)33(35)36-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32H,6-31H2,1-5H3
InChIKeyAIVLNXGPQXNIKN-UHFFFAOYSA-N
MW508.92 g/mol
LogP11.98
Rot. Bonds27

About tetradecyl 2-tert-butylhexadecanoate

tetradecyl 2-tert-butylhexadecanoate (PubChem CID 174632732) has the molecular formula C34H68O2 and a molecular weight of 508.92 g/mol. Its IUPAC name is tetradecyl 2-tert-butylhexadecanoate.

Molecular Properties

Compound Nametetradecyl 2-tert-butylhexadecanoate
PubChem CID174632732
Molecular FormulaC34H68O2
Molecular Weight508.92 g/mol
Exact Mass508.52
IUPAC Nametetradecyl 2-tert-butylhexadecanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCC)C(C)(C)C
InChIInChI=1S/C34H68O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34(3,4)5)33(35)36-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32H,6-31H2,1-5H3
InChIKeyAIVLNXGPQXNIKN-UHFFFAOYSA-N
XLogP11.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
2-hydroperoxyethyl 2-tert-butylhexanoate
CID 175037363
butyl 2-(trifluoromethyl)octanoate
CID 87943129
octyl 2-butyldocosanoate
CID 174740469
hexyl 2-hydroxy-3,3-dimethylbutanoate
CID 174403415
hexadecyl 2-ethyldecanoate
CID 22665192

Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-tert-butylhexadecanoate?
The IUPAC name of tetradecyl 2-tert-butylhexadecanoate (CID 174632732) is tetradecyl 2-tert-butylhexadecanoate.
What is the SMILES notation for tetradecyl 2-tert-butylhexadecanoate?
The canonical SMILES for tetradecyl 2-tert-butylhexadecanoate is CCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCC)C(C)(C)C.
What is the InChIKey of tetradecyl 2-tert-butylhexadecanoate?
The InChIKey is AIVLNXGPQXNIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34(3,4)5)33(35)36-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32H,6-31H2,1-5H3.
What are the key properties of tetradecyl 2-tert-butylhexadecanoate?
tetradecyl 2-tert-butylhexadecanoate has a molecular weight of 508.92 g/mol, XLogP of 11.98, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-tert-butylhexadecanoate is sourced from PubChem (CID 174632732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).