12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one

C19H29BrO2 — CID 11696351

IUPAC12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one
SMILESCc1ccc(C(=O)CCCCCCCCCCCBr)c(O)c1
InChIInChI=1S/C19H29BrO2/c1-16-12-13-17(19(22)15-16)18(21)11-9-7-5-3-2-4-6-8-10-14-20/h12-13,15,22H,2-11,14H2,1H3
InChIKeyBEAOLDBGNHSGGI-UHFFFAOYSA-N
MW369.34 g/mol
LogP6.18
Rot. Bonds12

About 12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one

12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one (PubChem CID 11696351) has the molecular formula C19H29BrO2 and a molecular weight of 369.34 g/mol. Its IUPAC name is 12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one.

Molecular Properties

Compound Name12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one
PubChem CID11696351
Molecular FormulaC19H29BrO2
Molecular Weight369.34 g/mol
Exact Mass368.14
IUPAC Name12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one
SMILESCc1ccc(C(=O)CCCCCCCCCCCBr)c(O)c1
InChIInChI=1S/C19H29BrO2/c1-16-12-13-17(19(22)15-16)18(21)11-9-7-5-3-2-4-6-8-10-14-20/h12-13,15,22H,2-11,14H2,1H3
InChIKeyBEAOLDBGNHSGGI-UHFFFAOYSA-N
XLogP6.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.34
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

6-bromo-1-(2,5-dimethylphenyl)hexan-1-one
CID 146006476
5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one
CID 146010026
N-(6-bromohexyl)-2-hydroxy-4-methylbenzamide
CID 107847815
5-bromo-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 146007223
3-amino-1-(2-hydroxy-4-methylphenyl)propan-1-one
CID 82600154
2-hydroxy-1-(2-hydroxy-4-methylphenyl)ethanone
CID 68538226
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
1-(2-hydroxy-5-methylphenyl)dodecan-1-one
CID 158719542
1-(2-bromo-4-methylphenyl)heptan-1-one
CID 114966698
7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one
CID 18931140
6-bromo-1-(5-chloro-2-hydroxyphenyl)hexan-1-one
CID 18931145
methyl 4-(6-bromohexanoyl)-3-methylbenzoate
CID 146011228

Frequently Asked Questions

What is the IUPAC name of 12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one?
The IUPAC name of 12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one (CID 11696351) is 12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one.
What is the SMILES notation for 12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one?
The canonical SMILES for 12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one is Cc1ccc(C(=O)CCCCCCCCCCCBr)c(O)c1.
What is the InChIKey of 12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one?
The InChIKey is BEAOLDBGNHSGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrO2/c1-16-12-13-17(19(22)15-16)18(21)11-9-7-5-3-2-4-6-8-10-14-20/h12-13,15,22H,2-11,14H2,1H3.
What are the key properties of 12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one?
12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one has a molecular weight of 369.34 g/mol, XLogP of 6.18, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one is sourced from PubChem (CID 11696351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).