(22-oxo-10-propanoyloxydocosan-9-yl) propanoate

C28H52O5 — CID 141346877

IUPAC(22-oxo-10-propanoyloxydocosan-9-yl) propanoate
SMILESCCCCCCCCC(OC(=O)CC)C(CCCCCCCCCCCC=O)OC(=O)CC
InChIInChI=1S/C28H52O5/c1-4-7-8-9-16-19-22-25(32-27(30)5-2)26(33-28(31)6-3)23-20-17-14-12-10-11-13-15-18-21-24-29/h24-26H,4-23H2,1-3H3
InChIKeyGKADUCMJONNVIT-UHFFFAOYSA-N
MW468.72 g/mol
LogP7.87
Rot. Bonds24

About (22-oxo-10-propanoyloxydocosan-9-yl) propanoate

(22-oxo-10-propanoyloxydocosan-9-yl) propanoate (PubChem CID 141346877) has the molecular formula C28H52O5 and a molecular weight of 468.72 g/mol. Its IUPAC name is (22-oxo-10-propanoyloxydocosan-9-yl) propanoate.

Molecular Properties

Compound Name(22-oxo-10-propanoyloxydocosan-9-yl) propanoate
PubChem CID141346877
Molecular FormulaC28H52O5
Molecular Weight468.72 g/mol
Exact Mass468.38
IUPAC Name(22-oxo-10-propanoyloxydocosan-9-yl) propanoate
SMILESCCCCCCCCC(OC(=O)CC)C(CCCCCCCCCCCC=O)OC(=O)CC
InChIInChI=1S/C28H52O5/c1-4-7-8-9-16-19-22-25(32-27(30)5-2)26(33-28(31)6-3)23-20-17-14-12-10-11-13-15-18-21-24-29/h24-26H,4-23H2,1-3H3
InChIKeyGKADUCMJONNVIT-UHFFFAOYSA-N
XLogP7.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-propanoyloxyoctadecyl propanoate
CID 154386000
ruthenium;tridecanal
CID 175429355
nonanoyl 9-oxononanoate
CID 134607254
octan-3-yl 18-oxooctadecanoate
CID 54280507
octadecan-7-yl propanoate
CID 87732278
tetradecan-6-yl propanoate
CID 15483723
methyl (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate
CID 11377189
carbonic acid;dodecanal
CID 87947916
decanal;decane
CID 157361056
hexadecan-2-yl propanoate
CID 154494346
[(2S)-dodecan-2-yl] propanoate
CID 162853259
heptadecan-9-yl 2-(5-oxopentoxy)acetate
CID 168966474

Frequently Asked Questions

What is the IUPAC name of (22-oxo-10-propanoyloxydocosan-9-yl) propanoate?
The IUPAC name of (22-oxo-10-propanoyloxydocosan-9-yl) propanoate (CID 141346877) is (22-oxo-10-propanoyloxydocosan-9-yl) propanoate.
What is the SMILES notation for (22-oxo-10-propanoyloxydocosan-9-yl) propanoate?
The canonical SMILES for (22-oxo-10-propanoyloxydocosan-9-yl) propanoate is CCCCCCCCC(OC(=O)CC)C(CCCCCCCCCCCC=O)OC(=O)CC.
What is the InChIKey of (22-oxo-10-propanoyloxydocosan-9-yl) propanoate?
The InChIKey is GKADUCMJONNVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O5/c1-4-7-8-9-16-19-22-25(32-27(30)5-2)26(33-28(31)6-3)23-20-17-14-12-10-11-13-15-18-21-24-29/h24-26H,4-23H2,1-3H3.
What are the key properties of (22-oxo-10-propanoyloxydocosan-9-yl) propanoate?
(22-oxo-10-propanoyloxydocosan-9-yl) propanoate has a molecular weight of 468.72 g/mol, XLogP of 7.87, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (22-oxo-10-propanoyloxydocosan-9-yl) propanoate is sourced from PubChem (CID 141346877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).