4-bromo-2-methylundecan-3-one

C12H23BrO — CID 134904664

IUPAC4-bromo-2-methylundecan-3-one
SMILESCCCCCCCC(Br)C(=O)C(C)C
InChIInChI=1S/C12H23BrO/c1-4-5-6-7-8-9-11(13)12(14)10(2)3/h10-11H,4-9H2,1-3H3
InChIKeyDLPUCXOUYNKQTB-UHFFFAOYSA-N
MW263.22 g/mol
LogP4.34
Rot. Bonds8

About 4-bromo-2-methylundecan-3-one

4-bromo-2-methylundecan-3-one (PubChem CID 134904664) has the molecular formula C12H23BrO and a molecular weight of 263.22 g/mol. Its IUPAC name is 4-bromo-2-methylundecan-3-one.

Molecular Properties

Compound Name4-bromo-2-methylundecan-3-one
PubChem CID134904664
Molecular FormulaC12H23BrO
Molecular Weight263.22 g/mol
Exact Mass262.09
IUPAC Name4-bromo-2-methylundecan-3-one
SMILESCCCCCCCC(Br)C(=O)C(C)C
InChIInChI=1S/C12H23BrO/c1-4-5-6-7-8-9-11(13)12(14)10(2)3/h10-11H,4-9H2,1-3H3
InChIKeyDLPUCXOUYNKQTB-UHFFFAOYSA-N
XLogP4.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylundecan-3-one?
The IUPAC name of 4-bromo-2-methylundecan-3-one (CID 134904664) is 4-bromo-2-methylundecan-3-one.
What is the SMILES notation for 4-bromo-2-methylundecan-3-one?
The canonical SMILES for 4-bromo-2-methylundecan-3-one is CCCCCCCC(Br)C(=O)C(C)C.
What is the InChIKey of 4-bromo-2-methylundecan-3-one?
The InChIKey is DLPUCXOUYNKQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO/c1-4-5-6-7-8-9-11(13)12(14)10(2)3/h10-11H,4-9H2,1-3H3.
What are the key properties of 4-bromo-2-methylundecan-3-one?
4-bromo-2-methylundecan-3-one has a molecular weight of 263.22 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylundecan-3-one is sourced from PubChem (CID 134904664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).