(8-bromo-9,9-dimethoxynonyl) acetate

C13H25BrO4 — CID 154158638

IUPAC(8-bromo-9,9-dimethoxynonyl) acetate
SMILESCOC(OC)C(Br)CCCCCCCOC(C)=O
InChIInChI=1S/C13H25BrO4/c1-11(15)18-10-8-6-4-5-7-9-12(14)13(16-2)17-3/h12-13H,4-10H2,1-3H3
InChIKeyRKQNZHQHJGBYAE-UHFFFAOYSA-N
MW325.24 g/mol
LogP3.27
Rot. Bonds11

About (8-bromo-9,9-dimethoxynonyl) acetate

(8-bromo-9,9-dimethoxynonyl) acetate (PubChem CID 154158638) has the molecular formula C13H25BrO4 and a molecular weight of 325.24 g/mol. Its IUPAC name is (8-bromo-9,9-dimethoxynonyl) acetate.

Molecular Properties

Compound Name(8-bromo-9,9-dimethoxynonyl) acetate
PubChem CID154158638
Molecular FormulaC13H25BrO4
Molecular Weight325.24 g/mol
Exact Mass324.09
IUPAC Name(8-bromo-9,9-dimethoxynonyl) acetate
SMILESCOC(OC)C(Br)CCCCCCCOC(C)=O
InChIInChI=1S/C13H25BrO4/c1-11(15)18-10-8-6-4-5-7-9-12(14)13(16-2)17-3/h12-13H,4-10H2,1-3H3
InChIKeyRKQNZHQHJGBYAE-UHFFFAOYSA-N
XLogP3.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

11-acetyloxyundecyl acetate
CID 87784419
6-methylheptyl acetate
CID 175958030
(12-azido-12-methoxydodecyl) acetate
CID 23652046
5,5-dichloropentyl acetate
CID 57290861
[(8S)-8-methyldecyl] acetate
CID 139653084
[(14R)-14-methylhexadecyl] acetate
CID 102479954
azane;tetradecyl acetate
CID 87432458
5-hydroxyhexyl acetate;hydrate
CID 175237271
[(6R)-6,7,7-trimethyloctyl] acetate
CID 138647380
4,5-dibromopentyl acetate
CID 57456804
11-chlorohexadecyl acetate
CID 527909
9-acetyloxy-2,3-dihydroxynonanoic acid
CID 142634050

Frequently Asked Questions

What is the IUPAC name of (8-bromo-9,9-dimethoxynonyl) acetate?
The IUPAC name of (8-bromo-9,9-dimethoxynonyl) acetate (CID 154158638) is (8-bromo-9,9-dimethoxynonyl) acetate.
What is the SMILES notation for (8-bromo-9,9-dimethoxynonyl) acetate?
The canonical SMILES for (8-bromo-9,9-dimethoxynonyl) acetate is COC(OC)C(Br)CCCCCCCOC(C)=O.
What is the InChIKey of (8-bromo-9,9-dimethoxynonyl) acetate?
The InChIKey is RKQNZHQHJGBYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO4/c1-11(15)18-10-8-6-4-5-7-9-12(14)13(16-2)17-3/h12-13H,4-10H2,1-3H3.
What are the key properties of (8-bromo-9,9-dimethoxynonyl) acetate?
(8-bromo-9,9-dimethoxynonyl) acetate has a molecular weight of 325.24 g/mol, XLogP of 3.27, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-9,9-dimethoxynonyl) acetate is sourced from PubChem (CID 154158638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).