7-bromo-3,8-dimethyl-6-oxononanal

C11H19BrO2 — CID 57321141

IUPAC7-bromo-3,8-dimethyl-6-oxononanal
SMILESCC(CC=O)CCC(=O)C(Br)C(C)C
InChIInChI=1S/C11H19BrO2/c1-8(2)11(12)10(14)5-4-9(3)6-7-13/h7-9,11H,4-6H2,1-3H3
InChIKeyJLNFBLIACPUIRW-UHFFFAOYSA-N
MW263.17 g/mol
LogP2.98
Rot. Bonds7

About 7-bromo-3,8-dimethyl-6-oxononanal

7-bromo-3,8-dimethyl-6-oxononanal (PubChem CID 57321141) has the molecular formula C11H19BrO2 and a molecular weight of 263.17 g/mol. Its IUPAC name is 7-bromo-3,8-dimethyl-6-oxononanal.

Molecular Properties

Compound Name7-bromo-3,8-dimethyl-6-oxononanal
PubChem CID57321141
Molecular FormulaC11H19BrO2
Molecular Weight263.17 g/mol
Exact Mass262.06
IUPAC Name7-bromo-3,8-dimethyl-6-oxononanal
SMILESCC(CC=O)CCC(=O)C(Br)C(C)C
InChIInChI=1S/C11H19BrO2/c1-8(2)11(12)10(14)5-4-9(3)6-7-13/h7-9,11H,4-6H2,1-3H3
InChIKeyJLNFBLIACPUIRW-UHFFFAOYSA-N
XLogP2.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 24971513
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CID 134904664
2-Bromo-2,3-di(octanoyl)decanedial
CID 18380955
2-Bromo-2,3-di(octanoyl)butanedial
CID 18380980
2-Bromo-4-cyclohexylbutanal
CID 19868145
8-Bromo-2-(2,2-dimethylpropanoyl)-8-methylnonanal
CID 20295698
4-Bromo-2-methyltetradecan-3-one
CID 21337460
2-Bromo-4-ethylcyclooctan-1-one
CID 21541974
2-Bromo-3-butylcyclodecan-1-one
CID 21541976
1-Bromo-6-methyloctan-2-one
CID 22914206
1-Bromo-6-methyl-nonan-2-one
CID 23454468

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,8-dimethyl-6-oxononanal?
The IUPAC name of 7-bromo-3,8-dimethyl-6-oxononanal (CID 57321141) is 7-bromo-3,8-dimethyl-6-oxononanal.
What is the SMILES notation for 7-bromo-3,8-dimethyl-6-oxononanal?
The canonical SMILES for 7-bromo-3,8-dimethyl-6-oxononanal is CC(CC=O)CCC(=O)C(Br)C(C)C.
What is the InChIKey of 7-bromo-3,8-dimethyl-6-oxononanal?
The InChIKey is JLNFBLIACPUIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO2/c1-8(2)11(12)10(14)5-4-9(3)6-7-13/h7-9,11H,4-6H2,1-3H3.
What are the key properties of 7-bromo-3,8-dimethyl-6-oxononanal?
7-bromo-3,8-dimethyl-6-oxononanal has a molecular weight of 263.17 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,8-dimethyl-6-oxononanal is sourced from PubChem (CID 57321141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).