9-bromononyl octanoate

C17H33BrO2 — CID 170743021

IUPAC9-bromononyl octanoate
SMILESCCCCCCCC(=O)OCCCCCCCCCBr
InChIInChI=1S/C17H33BrO2/c1-2-3-4-8-11-14-17(19)20-16-13-10-7-5-6-9-12-15-18/h2-16H2,1H3
InChIKeyULOBZJAENROSLS-UHFFFAOYSA-N
MW349.35 g/mol
LogP6.02
Rot. Bonds15

About 9-bromononyl octanoate

9-bromononyl octanoate (PubChem CID 170743021) has the molecular formula C17H33BrO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 9-bromononyl octanoate.

Molecular Properties

Compound Name9-bromononyl octanoate
PubChem CID170743021
Molecular FormulaC17H33BrO2
Molecular Weight349.35 g/mol
Exact Mass348.17
IUPAC Name9-bromononyl octanoate
SMILESCCCCCCCC(=O)OCCCCCCCCCBr
InChIInChI=1S/C17H33BrO2/c1-2-3-4-8-11-14-17(19)20-16-13-10-7-5-6-9-12-15-18/h2-16H2,1H3
InChIKeyULOBZJAENROSLS-UHFFFAOYSA-N
XLogP6.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.35
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

nonyl 7-bromoheptanoate
CID 167312747
7-bromoheptyl dodecanoate
CID 167312758
4-O-(7-bromoheptyl) 1-O-pentyl butanedioate
CID 91701512
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
octyl decanoate
CID 175814959
heptyl docosanoate
CID 22608919
tricosyl hexanoate
CID 91750368

Frequently Asked Questions

What is the IUPAC name of 9-bromononyl octanoate?
The IUPAC name of 9-bromononyl octanoate (CID 170743021) is 9-bromononyl octanoate.
What is the SMILES notation for 9-bromononyl octanoate?
The canonical SMILES for 9-bromononyl octanoate is CCCCCCCC(=O)OCCCCCCCCCBr.
What is the InChIKey of 9-bromononyl octanoate?
The InChIKey is ULOBZJAENROSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33BrO2/c1-2-3-4-8-11-14-17(19)20-16-13-10-7-5-6-9-12-15-18/h2-16H2,1H3.
What are the key properties of 9-bromononyl octanoate?
9-bromononyl octanoate has a molecular weight of 349.35 g/mol, XLogP of 6.02, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromononyl octanoate is sourced from PubChem (CID 170743021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).