4-bromo-1-(4-nonylphenyl)butane-1,3-dione

C19H27BrO2 — CID 175385508

IUPAC4-bromo-1-(4-nonylphenyl)butane-1,3-dione
SMILESCCCCCCCCCc1ccc(C(=O)CC(=O)CBr)cc1
InChIInChI=1S/C19H27BrO2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19(22)14-18(21)15-20/h10-13H,2-9,14-15H2,1H3
InChIKeyPVOORECLUUTUQY-UHFFFAOYSA-N
MW367.33 g/mol
LogP5.52
Rot. Bonds12

About 4-bromo-1-(4-nonylphenyl)butane-1,3-dione

4-bromo-1-(4-nonylphenyl)butane-1,3-dione (PubChem CID 175385508) has the molecular formula C19H27BrO2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 4-bromo-1-(4-nonylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name4-bromo-1-(4-nonylphenyl)butane-1,3-dione
PubChem CID175385508
Molecular FormulaC19H27BrO2
Molecular Weight367.33 g/mol
Exact Mass366.12
IUPAC Name4-bromo-1-(4-nonylphenyl)butane-1,3-dione
SMILESCCCCCCCCCc1ccc(C(=O)CC(=O)CBr)cc1
InChIInChI=1S/C19H27BrO2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19(22)14-18(21)15-20/h10-13H,2-9,14-15H2,1H3
InChIKeyPVOORECLUUTUQY-UHFFFAOYSA-N
XLogP5.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.33
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione
CID 20503237
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
4-pentylbenzoyl bromide
CID 87349955
4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid
CID 91806985
1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione
CID 101015760
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
3-chloro-1-(4-heptylphenyl)propan-1-one
CID 18475165
6-bromo-1-(4-butylphenyl)hexan-1-one
CID 146005459
2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone
CID 21028908
2-ethylsulfanyl-1-(4-hexylphenyl)ethanone
CID 82050314

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-nonylphenyl)butane-1,3-dione?
The IUPAC name of 4-bromo-1-(4-nonylphenyl)butane-1,3-dione (CID 175385508) is 4-bromo-1-(4-nonylphenyl)butane-1,3-dione.
What is the SMILES notation for 4-bromo-1-(4-nonylphenyl)butane-1,3-dione?
The canonical SMILES for 4-bromo-1-(4-nonylphenyl)butane-1,3-dione is CCCCCCCCCc1ccc(C(=O)CC(=O)CBr)cc1.
What is the InChIKey of 4-bromo-1-(4-nonylphenyl)butane-1,3-dione?
The InChIKey is PVOORECLUUTUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrO2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19(22)14-18(21)15-20/h10-13H,2-9,14-15H2,1H3.
What are the key properties of 4-bromo-1-(4-nonylphenyl)butane-1,3-dione?
4-bromo-1-(4-nonylphenyl)butane-1,3-dione has a molecular weight of 367.33 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-nonylphenyl)butane-1,3-dione is sourced from PubChem (CID 175385508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).