tetratriacontan-15-yl octadecanoate

C52H104O2 — CID 22287983

IUPACtetratriacontan-15-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H104O2/c1-4-7-10-13-16-19-22-25-27-28-30-31-34-37-40-43-46-49-51(48-45-42-39-36-33-24-21-18-15-12-9-6-3)54-52(53)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3
InChIKeyOCSUWZNUCVLTNY-UHFFFAOYSA-N
MW761.40 g/mol
LogP19.29
Rot. Bonds48

About tetratriacontan-15-yl octadecanoate

tetratriacontan-15-yl octadecanoate (PubChem CID 22287983) has the molecular formula C52H104O2 and a molecular weight of 761.40 g/mol. Its IUPAC name is tetratriacontan-15-yl octadecanoate.

Molecular Properties

Compound Nametetratriacontan-15-yl octadecanoate
PubChem CID22287983
Molecular FormulaC52H104O2
Molecular Weight761.40 g/mol
Exact Mass760.80
IUPAC Nametetratriacontan-15-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H104O2/c1-4-7-10-13-16-19-22-25-27-28-30-31-34-37-40-43-46-49-51(48-45-42-39-36-33-24-21-18-15-12-9-6-3)54-52(53)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3
InChIKeyOCSUWZNUCVLTNY-UHFFFAOYSA-N
XLogP19.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds48
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.40
LogP ≤ 519.29
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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Frequently Asked Questions

What is the IUPAC name of tetratriacontan-15-yl octadecanoate?
The IUPAC name of tetratriacontan-15-yl octadecanoate (CID 22287983) is tetratriacontan-15-yl octadecanoate.
What is the SMILES notation for tetratriacontan-15-yl octadecanoate?
The canonical SMILES for tetratriacontan-15-yl octadecanoate is CCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of tetratriacontan-15-yl octadecanoate?
The InChIKey is OCSUWZNUCVLTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H104O2/c1-4-7-10-13-16-19-22-25-27-28-30-31-34-37-40-43-46-49-51(48-45-42-39-36-33-24-21-18-15-12-9-6-3)54-52(53)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3.
What are the key properties of tetratriacontan-15-yl octadecanoate?
tetratriacontan-15-yl octadecanoate has a molecular weight of 761.40 g/mol, XLogP of 19.29, 48 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetratriacontan-15-yl octadecanoate is sourced from PubChem (CID 22287983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).