octacosan-10-yl octadecanoate

C46H92O2 — CID 158256200

IUPACoctacosan-10-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H92O2/c1-4-7-10-13-16-18-20-22-24-26-27-29-31-34-37-40-43-45(42-39-36-33-15-12-9-6-3)48-46(47)44-41-38-35-32-30-28-25-23-21-19-17-14-11-8-5-2/h45H,4-44H2,1-3H3
InChIKeyACFYEBYNRNIDBB-UHFFFAOYSA-N
MW677.24 g/mol
LogP16.95
Rot. Bonds42

About octacosan-10-yl octadecanoate

octacosan-10-yl octadecanoate (PubChem CID 158256200) has the molecular formula C46H92O2 and a molecular weight of 677.24 g/mol. Its IUPAC name is octacosan-10-yl octadecanoate.

Molecular Properties

Compound Nameoctacosan-10-yl octadecanoate
PubChem CID158256200
Molecular FormulaC46H92O2
Molecular Weight677.24 g/mol
Exact Mass676.71
IUPAC Nameoctacosan-10-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H92O2/c1-4-7-10-13-16-18-20-22-24-26-27-29-31-34-37-40-43-45(42-39-36-33-15-12-9-6-3)48-46(47)44-41-38-35-32-30-28-25-23-21-19-17-14-11-8-5-2/h45H,4-44H2,1-3H3
InChIKeyACFYEBYNRNIDBB-UHFFFAOYSA-N
XLogP16.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds42
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.24
LogP ≤ 516.95
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

undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
nonan-5-yl octanoate
CID 175395766
henicosan-11-yl 9-oxooctadecanoate
CID 170650514
diheptadecan-9-yl 8-oxopentadecanedioate
CID 168798841
henicosan-11-yl 7-oxooctadecanoate
CID 171774127
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688

Frequently Asked Questions

What is the IUPAC name of octacosan-10-yl octadecanoate?
The IUPAC name of octacosan-10-yl octadecanoate (CID 158256200) is octacosan-10-yl octadecanoate.
What is the SMILES notation for octacosan-10-yl octadecanoate?
The canonical SMILES for octacosan-10-yl octadecanoate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of octacosan-10-yl octadecanoate?
The InChIKey is ACFYEBYNRNIDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92O2/c1-4-7-10-13-16-18-20-22-24-26-27-29-31-34-37-40-43-45(42-39-36-33-15-12-9-6-3)48-46(47)44-41-38-35-32-30-28-25-23-21-19-17-14-11-8-5-2/h45H,4-44H2,1-3H3.
What are the key properties of octacosan-10-yl octadecanoate?
octacosan-10-yl octadecanoate has a molecular weight of 677.24 g/mol, XLogP of 16.95, 42 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octacosan-10-yl octadecanoate is sourced from PubChem (CID 158256200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).