5-decanoyloxyoctan-4-yl decanoate

C28H54O4 — CID 140526612

IUPAC5-decanoyloxyoctan-4-yl decanoate
SMILESCCCCCCCCCC(=O)OC(CCC)C(CCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C28H54O4/c1-5-9-11-13-15-17-19-23-27(29)31-25(21-7-3)26(22-8-4)32-28(30)24-20-18-16-14-12-10-6-2/h25-26H,5-24H2,1-4H3
InChIKeyDUSDZNHXSASWEZ-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.69
Rot. Bonds23

About 5-decanoyloxyoctan-4-yl decanoate

5-decanoyloxyoctan-4-yl decanoate (PubChem CID 140526612) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is 5-decanoyloxyoctan-4-yl decanoate.

Molecular Properties

Compound Name5-decanoyloxyoctan-4-yl decanoate
PubChem CID140526612
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Name5-decanoyloxyoctan-4-yl decanoate
SMILESCCCCCCCCCC(=O)OC(CCC)C(CCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C28H54O4/c1-5-9-11-13-15-17-19-23-27(29)31-25(21-7-3)26(22-8-4)32-28(30)24-20-18-16-14-12-10-6-2/h25-26H,5-24H2,1-4H3
InChIKeyDUSDZNHXSASWEZ-UHFFFAOYSA-N
XLogP8.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.69
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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Related Compounds

3-octanoyloxyhexan-2-yl octanoate
CID 102116204
1-decanoyloxybutyl decanoate
CID 141030652
9,10-di(undecanoyloxy)octadecyl undecanoate
CID 91163817
1-hydroxybutyl tetradecanoate
CID 141075613
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767

Frequently Asked Questions

What is the IUPAC name of 5-decanoyloxyoctan-4-yl decanoate?
The IUPAC name of 5-decanoyloxyoctan-4-yl decanoate (CID 140526612) is 5-decanoyloxyoctan-4-yl decanoate.
What is the SMILES notation for 5-decanoyloxyoctan-4-yl decanoate?
The canonical SMILES for 5-decanoyloxyoctan-4-yl decanoate is CCCCCCCCCC(=O)OC(CCC)C(CCC)OC(=O)CCCCCCCCC.
What is the InChIKey of 5-decanoyloxyoctan-4-yl decanoate?
The InChIKey is DUSDZNHXSASWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-5-9-11-13-15-17-19-23-27(29)31-25(21-7-3)26(22-8-4)32-28(30)24-20-18-16-14-12-10-6-2/h25-26H,5-24H2,1-4H3.
What are the key properties of 5-decanoyloxyoctan-4-yl decanoate?
5-decanoyloxyoctan-4-yl decanoate has a molecular weight of 454.74 g/mol, XLogP of 8.69, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decanoyloxyoctan-4-yl decanoate is sourced from PubChem (CID 140526612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).