3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate

C22H36O8 — CID 87986759

IUPAC3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCCC.C=C(CC(=O)O)C(=O)OCCCC
InChIInChI=1S/C9H14O4.C8H14O2.C5H8O2/c1-3-4-5-13-9(12)7(2)6-8(10)11;1-4-5-6-10-8(9)7(2)3;1-4(2)5(6)7-3/h2-6H2,1H3,(H,10,11);2,4-6H2,1,3H3;1H2,2-3H3
InChIKeyXGQYBPKXOQUWBC-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.00
Rot. Bonds11

About 3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate

3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate (PubChem CID 87986759) has the molecular formula C22H36O8 and a molecular weight of 428.52 g/mol. Its IUPAC name is 3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
PubChem CID87986759
Molecular FormulaC22H36O8
Molecular Weight428.52 g/mol
Exact Mass428.24
IUPAC Name3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCCC.C=C(CC(=O)O)C(=O)OCCCC
InChIInChI=1S/C9H14O4.C8H14O2.C5H8O2/c1-3-4-5-13-9(12)7(2)6-8(10)11;1-4-5-6-10-8(9)7(2)3;1-4(2)5(6)7-3/h2-6H2,1H3,(H,10,11);2,4-6H2,1,3H3;1H2,2-3H3
InChIKeyXGQYBPKXOQUWBC-UHFFFAOYSA-N
XLogP4.00
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

butyl 2-methylprop-2-enoate;methyl 2-hydroxyprop-2-enoate
CID 174887030
3-tetradecoxycarbonylbut-3-enoic acid
CID 54295681
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate
CID 88636576
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
dodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate
CID 88758994
2-butoxyethyl 2-methylprop-2-enoate;2-butoxyethyl prop-2-enoate;3-(2-ethoxyethoxycarbonyl)but-3-enoic acid
CID 162138519
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
butyl 2-methylprop-2-enoate;methyl methanesulfonate
CID 175093027

Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
The IUPAC name of 3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate (CID 87986759) is 3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
The canonical SMILES for 3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OCCCC.C=C(CC(=O)O)C(=O)OCCCC.
What is the InChIKey of 3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
The InChIKey is XGQYBPKXOQUWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4.C8H14O2.C5H8O2/c1-3-4-5-13-9(12)7(2)6-8(10)11;1-4-5-6-10-8(9)7(2)3;1-4(2)5(6)7-3/h2-6H2,1H3,(H,10,11);2,4-6H2,1,3H3;1H2,2-3H3.
What are the key properties of 3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate has a molecular weight of 428.52 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 87986759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).