hexadecyl octadecanoate;octadecyl octadecanoate

C70H140O4 — CID 71486851

IUPAChexadecyl octadecanoate;octadecyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H72O2.C34H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3;3-33H2,1-2H3
InChIKeyBHXOBVQQGGHPJY-UHFFFAOYSA-N
MW1045.89 g/mol
LogP25.33
Rot. Bonds64

About hexadecyl octadecanoate;octadecyl octadecanoate

hexadecyl octadecanoate;octadecyl octadecanoate (PubChem CID 71486851) has the molecular formula C70H140O4 and a molecular weight of 1045.89 g/mol. Its IUPAC name is hexadecyl octadecanoate;octadecyl octadecanoate.

Molecular Properties

Compound Namehexadecyl octadecanoate;octadecyl octadecanoate
PubChem CID71486851
Molecular FormulaC70H140O4
Molecular Weight1045.89 g/mol
Exact Mass1045.08
IUPAC Namehexadecyl octadecanoate;octadecyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H72O2.C34H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3;3-33H2,1-2H3
InChIKeyBHXOBVQQGGHPJY-UHFFFAOYSA-N
XLogP25.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds64
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.89
LogP ≤ 525.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 hexadecyl octadecanoate;octadecyl octadecanoate?
The IUPAC name of hexadecyl octadecanoate;octadecyl octadecanoate (CID 71486851) is hexadecyl octadecanoate;octadecyl octadecanoate.
What is the SMILES notation for hexadecyl octadecanoate;octadecyl octadecanoate?
The canonical SMILES for hexadecyl octadecanoate;octadecyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl octadecanoate;octadecyl octadecanoate?
The InChIKey is BHXOBVQQGGHPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O2.C34H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3;3-33H2,1-2H3.
What are the key properties of hexadecyl octadecanoate;octadecyl octadecanoate?
hexadecyl octadecanoate;octadecyl octadecanoate has a molecular weight of 1045.89 g/mol, XLogP of 25.33, 64 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl octadecanoate;octadecyl octadecanoate is sourced from PubChem (CID 71486851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).