1-tridecanoyloxyoctyl tridecanoate

C34H66O4 — CID 121387970

IUPAC1-tridecanoyloxyoctyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC(CCCCCCC)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C34H66O4/c1-4-7-10-13-15-17-19-21-24-26-29-32(35)37-34(31-28-23-12-9-6-3)38-33(36)30-27-25-22-20-18-16-14-11-8-5-2/h34H,4-31H2,1-3H3
InChIKeyDOYAINOGUWODIO-UHFFFAOYSA-N
MW538.90 g/mol
LogP11.38
Rot. Bonds30

About 1-tridecanoyloxyoctyl tridecanoate

1-tridecanoyloxyoctyl tridecanoate (PubChem CID 121387970) has the molecular formula C34H66O4 and a molecular weight of 538.90 g/mol. Its IUPAC name is 1-tridecanoyloxyoctyl tridecanoate.

Molecular Properties

Compound Name1-tridecanoyloxyoctyl tridecanoate
PubChem CID121387970
Molecular FormulaC34H66O4
Molecular Weight538.90 g/mol
Exact Mass538.50
IUPAC Name1-tridecanoyloxyoctyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC(CCCCCCC)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C34H66O4/c1-4-7-10-13-15-17-19-21-24-26-29-32(35)37-34(31-28-23-12-9-6-3)38-33(36)30-27-25-22-20-18-16-14-11-8-5-2/h34H,4-31H2,1-3H3
InChIKeyDOYAINOGUWODIO-UHFFFAOYSA-N
XLogP11.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 511.38
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-octadecanoyloxyoctyl octadecanoate
CID 140629653
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-tridecanoyloxyoctyl tridecanoate?
The IUPAC name of 1-tridecanoyloxyoctyl tridecanoate (CID 121387970) is 1-tridecanoyloxyoctyl tridecanoate.
What is the SMILES notation for 1-tridecanoyloxyoctyl tridecanoate?
The canonical SMILES for 1-tridecanoyloxyoctyl tridecanoate is CCCCCCCCCCCCC(=O)OC(CCCCCCC)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of 1-tridecanoyloxyoctyl tridecanoate?
The InChIKey is DOYAINOGUWODIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O4/c1-4-7-10-13-15-17-19-21-24-26-29-32(35)37-34(31-28-23-12-9-6-3)38-33(36)30-27-25-22-20-18-16-14-11-8-5-2/h34H,4-31H2,1-3H3.
What are the key properties of 1-tridecanoyloxyoctyl tridecanoate?
1-tridecanoyloxyoctyl tridecanoate has a molecular weight of 538.90 g/mol, XLogP of 11.38, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tridecanoyloxyoctyl tridecanoate is sourced from PubChem (CID 121387970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).