2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

C14H22O6 — CID 159558073

IUPAC2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.CC=C(C)C(=O)O
InChIInChI=1S/2C5H8O2.C4H6O2/c1-4(2)5(6)7-3;1-3-4(2)5(6)7;1-3(2)4(5)6/h1H2,2-3H3;3H,1-2H3,(H,6,7);1H2,2H3,(H,5,6)
InChIKeyMGGBLNZTBXCOHX-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.42
Rot. Bonds3

About 2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 159558073) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID159558073
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.CC=C(C)C(=O)O
InChIInChI=1S/2C5H8O2.C4H6O2/c1-4(2)5(6)7-3;1-3-4(2)5(6)7;1-3(2)4(5)6/h1H2,2-3H3;3H,1-2H3,(H,6,7);1H2,2H3,(H,5,6)
InChIKeyMGGBLNZTBXCOHX-UHFFFAOYSA-N
XLogP2.42
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride
CID 172746567
2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate
CID 87762003
methanol;methyl 2-methylprop-2-enoate;2-methylprop-2-enal;2-methylprop-1-ene;bis(2-methylprop-2-enoic acid);molecular oxygen
CID 160751832
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methyl 2-methylprop-2-enoate;polane
CID 173074189
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
azane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;2-methylprop-2-enoic acid
CID 173410542
methyl 2-methylprop-2-enoate;tribromobismuthane
CID 88520030
acetic acid;acetylene;methyl 2-methylprop-2-enoate
CID 88821199
benzene;methane;bis(methyl 2-methylprop-2-enoate)
CID 174531928

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of 2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 159558073) is 2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for 2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for 2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OC.CC=C(C)C(=O)O.
What is the InChIKey of 2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is MGGBLNZTBXCOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H8O2.C4H6O2/c1-4(2)5(6)7-3;1-3-4(2)5(6)7;1-3(2)4(5)6/h1H2,2-3H3;3H,1-2H3,(H,6,7);1H2,2H3,(H,5,6).
What are the key properties of 2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 286.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 159558073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).