4-bromo-2-methyltetradecan-3-one

C15H29BrO — CID 21337460

IUPAC4-bromo-2-methyltetradecan-3-one
SMILESCCCCCCCCCCC(Br)C(=O)C(C)C
InChIInChI=1S/C15H29BrO/c1-4-5-6-7-8-9-10-11-12-14(16)15(17)13(2)3/h13-14H,4-12H2,1-3H3
InChIKeyYBPJTHFHMVKXOR-UHFFFAOYSA-N
MW305.30 g/mol
LogP5.51
Rot. Bonds11

About 4-bromo-2-methyltetradecan-3-one

4-bromo-2-methyltetradecan-3-one (PubChem CID 21337460) has the molecular formula C15H29BrO and a molecular weight of 305.30 g/mol. Its IUPAC name is 4-bromo-2-methyltetradecan-3-one.

Molecular Properties

Compound Name4-bromo-2-methyltetradecan-3-one
PubChem CID21337460
Molecular FormulaC15H29BrO
Molecular Weight305.30 g/mol
Exact Mass304.14
IUPAC Name4-bromo-2-methyltetradecan-3-one
SMILESCCCCCCCCCCC(Br)C(=O)C(C)C
InChIInChI=1S/C15H29BrO/c1-4-5-6-7-8-9-10-11-12-14(16)15(17)13(2)3/h13-14H,4-12H2,1-3H3
InChIKeyYBPJTHFHMVKXOR-UHFFFAOYSA-N
XLogP5.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.30
LogP ≤ 55.51
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'}

Analyze 4-bromo-2-methyltetradecan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyltetradecan-3-one?
The IUPAC name of 4-bromo-2-methyltetradecan-3-one (CID 21337460) is 4-bromo-2-methyltetradecan-3-one.
What is the SMILES notation for 4-bromo-2-methyltetradecan-3-one?
The canonical SMILES for 4-bromo-2-methyltetradecan-3-one is CCCCCCCCCCC(Br)C(=O)C(C)C.
What is the InChIKey of 4-bromo-2-methyltetradecan-3-one?
The InChIKey is YBPJTHFHMVKXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29BrO/c1-4-5-6-7-8-9-10-11-12-14(16)15(17)13(2)3/h13-14H,4-12H2,1-3H3.
What are the key properties of 4-bromo-2-methyltetradecan-3-one?
4-bromo-2-methyltetradecan-3-one has a molecular weight of 305.30 g/mol, XLogP of 5.51, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyltetradecan-3-one is sourced from PubChem (CID 21337460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).