1-octadecanoyloxyoctyl octadecanoate

C44H86O4 — CID 140629653

IUPAC1-octadecanoyloxyoctyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86O4/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-34-36-39-42(45)47-44(41-38-33-12-9-6-3)48-43(46)40-37-35-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h44H,4-41H2,1-3H3
InChIKeyVYRPBVVFBLIPPT-UHFFFAOYSA-N
MW679.17 g/mol
LogP15.28
Rot. Bonds40

About 1-octadecanoyloxyoctyl octadecanoate

1-octadecanoyloxyoctyl octadecanoate (PubChem CID 140629653) has the molecular formula C44H86O4 and a molecular weight of 679.17 g/mol. Its IUPAC name is 1-octadecanoyloxyoctyl octadecanoate.

Molecular Properties

Compound Name1-octadecanoyloxyoctyl octadecanoate
PubChem CID140629653
Molecular FormulaC44H86O4
Molecular Weight679.17 g/mol
Exact Mass678.65
IUPAC Name1-octadecanoyloxyoctyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86O4/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-34-36-39-42(45)47-44(41-38-33-12-9-6-3)48-43(46)40-37-35-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h44H,4-41H2,1-3H3
InChIKeyVYRPBVVFBLIPPT-UHFFFAOYSA-N
XLogP15.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.17
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
1-acetyloxydecyl heptanoate
CID 87914473
1-decanoyloxybutyl decanoate
CID 141030652
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
1-acetyloxybutyl hexanoate
CID 57134714
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200

Frequently Asked Questions

What is the IUPAC name of 1-octadecanoyloxyoctyl octadecanoate?
The IUPAC name of 1-octadecanoyloxyoctyl octadecanoate (CID 140629653) is 1-octadecanoyloxyoctyl octadecanoate.
What is the SMILES notation for 1-octadecanoyloxyoctyl octadecanoate?
The canonical SMILES for 1-octadecanoyloxyoctyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-octadecanoyloxyoctyl octadecanoate?
The InChIKey is VYRPBVVFBLIPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O4/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-34-36-39-42(45)47-44(41-38-33-12-9-6-3)48-43(46)40-37-35-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h44H,4-41H2,1-3H3.
What are the key properties of 1-octadecanoyloxyoctyl octadecanoate?
1-octadecanoyloxyoctyl octadecanoate has a molecular weight of 679.17 g/mol, XLogP of 15.28, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecanoyloxyoctyl octadecanoate is sourced from PubChem (CID 140629653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).