[3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate

C13H19BrO4 — CID 154123375

IUPAC[3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(C)C(Br)OC(=O)C(=C)C
InChIInChI=1S/C13H19BrO4/c1-8(2)10(15)17-7-13(5,6)12(14)18-11(16)9(3)4/h12H,1,3,7H2,2,4-6H3
InChIKeyZMKBWAFCAZPZAZ-UHFFFAOYSA-N
MW319.20 g/mol
LogP2.97
Rot. Bonds6

About [3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate

[3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate (PubChem CID 154123375) has the molecular formula C13H19BrO4 and a molecular weight of 319.20 g/mol. Its IUPAC name is [3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
PubChem CID154123375
Molecular FormulaC13H19BrO4
Molecular Weight319.20 g/mol
Exact Mass318.05
IUPAC Name[3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(C)C(Br)OC(=O)C(=C)C
InChIInChI=1S/C13H19BrO4/c1-8(2)10(15)17-7-13(5,6)12(14)18-11(16)9(3)4/h12H,1,3,7H2,2,4-6H3
InChIKeyZMKBWAFCAZPZAZ-UHFFFAOYSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate
CID 159815109
[3-ethoxy-3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
CID 139946038
[4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 22182119
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
[2-(tert-butylamino)-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 22750442
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
[2-hydroxy-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 87558283
[(2S)-2-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 88713969
[2-(hydroxymethyl)-3-methoxy-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 54077344
[2-methyl-4-(2-methylprop-2-enoyloxy)-4-[2-methylprop-2-enoyloxy-bis(2-methylprop-2-enoyloxymethyl)silyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 175138601
diaminomethyl 2-methylprop-2-enoate
CID 18522879
1-(tert-butylamino)propyl 2-methylprop-2-enoate
CID 18325515

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate (CID 154123375) is [3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(C)C(Br)OC(=O)C(=C)C.
What is the InChIKey of [3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate?
The InChIKey is ZMKBWAFCAZPZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO4/c1-8(2)10(15)17-7-13(5,6)12(14)18-11(16)9(3)4/h12H,1,3,7H2,2,4-6H3.
What are the key properties of [3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate?
[3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate has a molecular weight of 319.20 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 154123375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).