[2-(1,1-dibromononyl)phenyl] 2-methylprop-2-enoate

C19H26Br2O2 — CID 70386256

IUPAC[2-(1,1-dibromononyl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccccc1C(Br)(Br)CCCCCCCC
InChIInChI=1S/C19H26Br2O2/c1-4-5-6-7-8-11-14-19(20,21)16-12-9-10-13-17(16)23-18(22)15(2)3/h9-10,12-13H,2,4-8,11,14H2,1,3H3
InChIKeyBBRHKQFNQMYIJY-UHFFFAOYSA-N
MW446.22 g/mol
LogP6.86
Rot. Bonds10

About [2-(1,1-dibromononyl)phenyl] 2-methylprop-2-enoate

[2-(1,1-dibromononyl)phenyl] 2-methylprop-2-enoate (PubChem CID 70386256) has the molecular formula C19H26Br2O2 and a molecular weight of 446.22 g/mol. Its IUPAC name is [2-(1,1-dibromononyl)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(1,1-dibromononyl)phenyl] 2-methylprop-2-enoate
PubChem CID70386256
Molecular FormulaC19H26Br2O2
Molecular Weight446.22 g/mol
Exact Mass444.03
IUPAC Name[2-(1,1-dibromononyl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccccc1C(Br)(Br)CCCCCCCC
InChIInChI=1S/C19H26Br2O2/c1-4-5-6-7-8-11-14-19(20,21)16-12-9-10-13-17(16)23-18(22)15(2)3/h9-10,12-13H,2,4-8,11,14H2,1,3H3
InChIKeyBBRHKQFNQMYIJY-UHFFFAOYSA-N
XLogP6.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.22
LogP ≤ 56.86
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-octadecylphenyl) 2-methylprop-2-enoate
CID 141143341
[2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 22141672
pentyl 2-(2-methylprop-2-enoyloxy)benzoate
CID 89120577
(2-propylphenyl) 2-methylprop-2-enoate
CID 22709190
[2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate
CID 175103447
[1-(2-methylprop-2-enoyloxy)-1-(4-phenylphenoxy)nonyl] 2-methylprop-2-enoate
CID 142725494
[3-(2-aminopropan-2-yl)-2-ethylphenyl] 2-methylprop-2-enoate
CID 54145146
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
[2-[3-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypentan-3-yl]phenyl] 2-methylprop-2-enoate
CID 129118587
octyl [2-(trifluoromethyl)phenyl] carbonate
CID 154202419
(2-heptanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024679
(2-undecanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90025358

Frequently Asked Questions

What is the IUPAC name of [2-(1,1-dibromononyl)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(1,1-dibromononyl)phenyl] 2-methylprop-2-enoate (CID 70386256) is [2-(1,1-dibromononyl)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(1,1-dibromononyl)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(1,1-dibromononyl)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccccc1C(Br)(Br)CCCCCCCC.
What is the InChIKey of [2-(1,1-dibromononyl)phenyl] 2-methylprop-2-enoate?
The InChIKey is BBRHKQFNQMYIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Br2O2/c1-4-5-6-7-8-11-14-19(20,21)16-12-9-10-13-17(16)23-18(22)15(2)3/h9-10,12-13H,2,4-8,11,14H2,1,3H3.
What are the key properties of [2-(1,1-dibromononyl)phenyl] 2-methylprop-2-enoate?
[2-(1,1-dibromononyl)phenyl] 2-methylprop-2-enoate has a molecular weight of 446.22 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-dibromononyl)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 70386256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).