butan-2-yl 3-methyl-4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butanoate;butan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate;butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;butan-2-yl 4-prop-2-enoyloxybutanoate

C57H90O20 — CID 161101146

IUPACbutan-2-yl 3-methyl-4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butanoate;butan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate;butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;butan-2-yl 4-prop-2-enoyloxybutanoate
SMILESC=C(C)C(=O)OCC(C)(COC(=O)C(=C)C)CC(=O)OC(C)CC.C=C(C)C(=O)OCCCC(=O)OC(C)CC.C=CC(=O)OCC(C)(COC(=O)C=C)CC(=O)OC(C)CC.C=CC(=O)OCCCC(=O)OC(C)CC
InChIInChI=1S/C18H28O6.C16H24O6.C12H20O4.C11H18O4/c1-8-14(6)24-15(19)9-18(7,10-22-16(20)12(2)3)11-23-17(21)13(4)5;1-6-12(4)22-15(19)9-16(5,10-20-13(17)7-2)11-21-14(18)8-3;1-5-10(4)16-11(13)7-6-8-15-12(14)9(2)3;1-4-9(3)15-11(13)7-6-8-14-10(12)5-2/h14H,2,4,8-11H2,1,3,5-7H3;7-8,12H,2-3,6,9-11H2,1,4-5H3;10H,2,5-8H2,1,3-4H3;5,9H,2,4,6-8H2,1,3H3
InChIKeyUIKZWWAKVDEDQN-UHFFFAOYSA-N
MW1095.33 g/mol
LogP9.21
Rot. Bonds34

About butan-2-yl 3-methyl-4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butanoate;butan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate;butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;butan-2-yl 4-prop-2-enoyloxybutanoate

butan-2-yl 3-methyl-4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butanoate;butan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate;butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;butan-2-yl 4-prop-2-enoyloxybutanoate (PubChem CID 161101146) has the molecular formula C57H90O20 and a molecular weight of 1095.33 g/mol. Its IUPAC name is butan-2-yl 3-methyl-4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butanoate;butan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate;butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;butan-2-yl 4-prop-2-enoyloxybutanoate.

Molecular Properties

Compound Namebutan-2-yl 3-methyl-4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butanoate;butan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate;butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;butan-2-yl 4-prop-2-enoyloxybutanoate
PubChem CID161101146
Molecular FormulaC57H90O20
Molecular Weight1095.33 g/mol
Exact Mass1094.60
IUPAC Namebutan-2-yl 3-methyl-4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butanoate;butan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate;butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;butan-2-yl 4-prop-2-enoyloxybutanoate
SMILESC=C(C)C(=O)OCC(C)(COC(=O)C(=C)C)CC(=O)OC(C)CC.C=C(C)C(=O)OCCCC(=O)OC(C)CC.C=CC(=O)OCC(C)(COC(=O)C=C)CC(=O)OC(C)CC.C=CC(=O)OCCCC(=O)OC(C)CC
InChIInChI=1S/C18H28O6.C16H24O6.C12H20O4.C11H18O4/c1-8-14(6)24-15(19)9-18(7,10-22-16(20)12(2)3)11-23-17(21)13(4)5;1-6-12(4)22-15(19)9-16(5,10-20-13(17)7-2)11-21-14(18)8-3;1-5-10(4)16-11(13)7-6-8-15-12(14)9(2)3;1-4-9(3)15-11(13)7-6-8-14-10(12)5-2/h14H,2,4,8-11H2,1,3,5-7H3;7-8,12H,2-3,6,9-11H2,1,4-5H3;10H,2,5-8H2,1,3-4H3;5,9H,2,4,6-8H2,1,3H3
InChIKeyUIKZWWAKVDEDQN-UHFFFAOYSA-N
XLogP9.21
TPSA263.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.33
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
[2-methyl-2-(3-oxobutanoylamino)propyl] 2-methylprop-2-enoate;[2-methyl-2-(3-oxobutanoylamino)propyl] prop-2-enoate;4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate;2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 3-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;1-(2-methylprop-2-enoyloxy)propan-2-yl 3-oxobutanoate;3-(2-methylprop-2-enoyloxy)propyl 3-oxobutanoate;4-prop-2-enoyloxybutyl 3-oxobutanoate;2-(2-prop-2-enoyloxyethoxy)ethyl 3-oxobutanoate;2-prop-2-enoyloxyethyl 3-oxobutanoate;1-prop-2-enoyloxypropan-2-yl 3-oxobutanoate;3-prop-2-enoyloxypropyl 3-oxobutanoate
CID 158151141
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
butyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate
CID 172788583
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
propan-2-yl 4-oxo-7-prop-2-enoyloxyheptanoate
CID 58298925

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-methyl-4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butanoate;butan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate;butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;butan-2-yl 4-prop-2-enoyloxybutanoate?
The IUPAC name of butan-2-yl 3-methyl-4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butanoate;butan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate;butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;butan-2-yl 4-prop-2-enoyloxybutanoate (CID 161101146) is butan-2-yl 3-methyl-4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butanoate;butan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate;butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;butan-2-yl 4-prop-2-enoyloxybutanoate.
What is the SMILES notation for butan-2-yl 3-methyl-4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butanoate;butan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate;butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;butan-2-yl 4-prop-2-enoyloxybutanoate?
The canonical SMILES for butan-2-yl 3-methyl-4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butanoate;butan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate;butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;butan-2-yl 4-prop-2-enoyloxybutanoate is C=C(C)C(=O)OCC(C)(COC(=O)C(=C)C)CC(=O)OC(C)CC.C=C(C)C(=O)OCCCC(=O)OC(C)CC.C=CC(=O)OCC(C)(COC(=O)C=C)CC(=O)OC(C)CC.C=CC(=O)OCCCC(=O)OC(C)CC.
What is the InChIKey of butan-2-yl 3-methyl-4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butanoate;butan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate;butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;butan-2-yl 4-prop-2-enoyloxybutanoate?
The InChIKey is UIKZWWAKVDEDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6.C16H24O6.C12H20O4.C11H18O4/c1-8-14(6)24-15(19)9-18(7,10-22-16(20)12(2)3)11-23-17(21)13(4)5;1-6-12(4)22-15(19)9-16(5,10-20-13(17)7-2)11-21-14(18)8-3;1-5-10(4)16-11(13)7-6-8-15-12(14)9(2)3;1-4-9(3)15-11(13)7-6-8-14-10(12)5-2/h14H,2,4,8-11H2,1,3,5-7H3;7-8,12H,2-3,6,9-11H2,1,4-5H3;10H,2,5-8H2,1,3-4H3;5,9H,2,4,6-8H2,1,3H3.
What are the key properties of butan-2-yl 3-methyl-4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butanoate;butan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate;butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;butan-2-yl 4-prop-2-enoyloxybutanoate?
butan-2-yl 3-methyl-4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butanoate;butan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate;butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;butan-2-yl 4-prop-2-enoyloxybutanoate has a molecular weight of 1095.33 g/mol, XLogP of 9.21, 34 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-methyl-4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butanoate;butan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate;butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;butan-2-yl 4-prop-2-enoyloxybutanoate is sourced from PubChem (CID 161101146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).