9-oxodecyl octanoate

C18H34O3 — CID 166041748

IUPAC9-oxodecyl octanoate
SMILESCCCCCCCC(=O)OCCCCCCCCC(C)=O
InChIInChI=1S/C18H34O3/c1-3-4-5-8-12-15-18(20)21-16-13-10-7-6-9-11-14-17(2)19/h3-16H2,1-2H3
InChIKeySDPRIUNFGQACOU-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.21
Rot. Bonds15

About 9-oxodecyl octanoate

9-oxodecyl octanoate (PubChem CID 166041748) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 9-oxodecyl octanoate.

Molecular Properties

Compound Name9-oxodecyl octanoate
PubChem CID166041748
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name9-oxodecyl octanoate
SMILESCCCCCCCC(=O)OCCCCCCCCC(C)=O
InChIInChI=1S/C18H34O3/c1-3-4-5-8-12-15-18(20)21-16-13-10-7-6-9-11-14-17(2)19/h3-16H2,1-2H3
InChIKeySDPRIUNFGQACOU-UHFFFAOYSA-N
XLogP5.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 10-oxoundecanoate
CID 123682866
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033
18-pentadecanoyloxyoctadecyl pentadecanoate
CID 170848245
dihexyl octanedioate
CID 524365
6-O-hexadecyl 1-O-octyl hexanedioate
CID 19751184
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193

Frequently Asked Questions

What is the IUPAC name of 9-oxodecyl octanoate?
The IUPAC name of 9-oxodecyl octanoate (CID 166041748) is 9-oxodecyl octanoate.
What is the SMILES notation for 9-oxodecyl octanoate?
The canonical SMILES for 9-oxodecyl octanoate is CCCCCCCC(=O)OCCCCCCCCC(C)=O.
What is the InChIKey of 9-oxodecyl octanoate?
The InChIKey is SDPRIUNFGQACOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-3-4-5-8-12-15-18(20)21-16-13-10-7-6-9-11-14-17(2)19/h3-16H2,1-2H3.
What are the key properties of 9-oxodecyl octanoate?
9-oxodecyl octanoate has a molecular weight of 298.47 g/mol, XLogP of 5.21, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxodecyl octanoate is sourced from PubChem (CID 166041748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).