[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate

C13H20O4 — CID 139940333

IUPAC[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OC(=O)C(=C)C)C(C)CC
InChIInChI=1S/C13H20O4/c1-7-10(6)13(16-11(14)8(2)3)17-12(15)9(4)5/h10,13H,2,4,7H2,1,3,5-6H3
InChIKeyLAQQJECSAGYDJJ-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.60
Rot. Bonds6

About [2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate

[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate (PubChem CID 139940333) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
PubChem CID139940333
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OC(=O)C(=C)C)C(C)CC
InChIInChI=1S/C13H20O4/c1-7-10(6)13(16-11(14)8(2)3)17-12(15)9(4)5/h10,13H,2,4,7H2,1,3,5-6H3
InChIKeyLAQQJECSAGYDJJ-UHFFFAOYSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-cyanato-2-methylbutyl) 2-methylprop-2-enoate
CID 151832638
propan-2-yl 2-methylprop-2-enoate
CID 146421311
1-phosphanylpropyl 2-methylprop-2-enoate
CID 155643080
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
[1-bis[2-methyl-1-(2-methylprop-2-enoyloxy)propoxy]phosphoryloxy-2-methylpropyl] 2-methylprop-2-enoate
CID 139762333
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate
CID 175309883
[2-hydroxy-1-(2-hydroxyethoxy)propyl] 2-methylprop-2-enoate
CID 88729581
1-bromobutyl 2-methylprop-2-enoate
CID 87523903
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
(1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 23431556

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The IUPAC name of [2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate (CID 139940333) is [2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(OC(=O)C(=C)C)C(C)CC.
What is the InChIKey of [2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The InChIKey is LAQQJECSAGYDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-7-10(6)13(16-11(14)8(2)3)17-12(15)9(4)5/h10,13H,2,4,7H2,1,3,5-6H3.
What are the key properties of [2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139940333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).