octan-3-yl 18-oxooctadecanoate

C26H50O3 — CID 54280507

IUPACoctan-3-yl 18-oxooctadecanoate
SMILESCCCCCC(CC)OC(=O)CCCCCCCCCCCCCCCCC=O
InChIInChI=1S/C26H50O3/c1-3-5-19-22-25(4-2)29-26(28)23-20-17-15-13-11-9-7-6-8-10-12-14-16-18-21-24-27/h24-25H,3-23H2,1-2H3
InChIKeyRQLNUDWWKZMQPO-UHFFFAOYSA-N
MW410.68 g/mol
LogP8.33
Rot. Bonds23

About octan-3-yl 18-oxooctadecanoate

octan-3-yl 18-oxooctadecanoate (PubChem CID 54280507) has the molecular formula C26H50O3 and a molecular weight of 410.68 g/mol. Its IUPAC name is octan-3-yl 18-oxooctadecanoate.

Molecular Properties

Compound Nameoctan-3-yl 18-oxooctadecanoate
PubChem CID54280507
Molecular FormulaC26H50O3
Molecular Weight410.68 g/mol
Exact Mass410.38
IUPAC Nameoctan-3-yl 18-oxooctadecanoate
SMILESCCCCCC(CC)OC(=O)CCCCCCCCCCCCCCCCC=O
InChIInChI=1S/C26H50O3/c1-3-5-19-22-25(4-2)29-26(28)23-20-17-15-13-11-9-7-6-8-10-12-14-16-18-21-24-27/h24-25H,3-23H2,1-2H3
InChIKeyRQLNUDWWKZMQPO-UHFFFAOYSA-N
XLogP8.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.68
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

octan-3-yl octanoate
CID 22035452
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
dodecan-3-yl pentadecanoate
CID 54131907
dec-9-en-3-yl nonanoate
CID 173316270
18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134765926
20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134739895
diheptan-3-yl nonanedioate
CID 91752130
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
1-oxohexadecan-3-yl tetradecanoate
CID 54377556

Frequently Asked Questions

What is the IUPAC name of octan-3-yl 18-oxooctadecanoate?
The IUPAC name of octan-3-yl 18-oxooctadecanoate (CID 54280507) is octan-3-yl 18-oxooctadecanoate.
What is the SMILES notation for octan-3-yl 18-oxooctadecanoate?
The canonical SMILES for octan-3-yl 18-oxooctadecanoate is CCCCCC(CC)OC(=O)CCCCCCCCCCCCCCCCC=O.
What is the InChIKey of octan-3-yl 18-oxooctadecanoate?
The InChIKey is RQLNUDWWKZMQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O3/c1-3-5-19-22-25(4-2)29-26(28)23-20-17-15-13-11-9-7-6-8-10-12-14-16-18-21-24-27/h24-25H,3-23H2,1-2H3.
What are the key properties of octan-3-yl 18-oxooctadecanoate?
octan-3-yl 18-oxooctadecanoate has a molecular weight of 410.68 g/mol, XLogP of 8.33, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 18-oxooctadecanoate is sourced from PubChem (CID 54280507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).