2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid

C11H16O5 — CID 173148630

IUPAC2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid
SMILESC=C(CC1CO1)C(=O)O.CC=C(C)C(=O)O
InChIInChI=1S/C6H8O3.C5H8O2/c1-4(6(7)8)2-5-3-9-5;1-3-4(2)5(6)7/h5H,1-3H2,(H,7,8);3H,1-2H3,(H,6,7)
InChIKeyAEOJICNTIQUYGB-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.45
Rot. Bonds4

About 2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid

2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid (PubChem CID 173148630) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid
PubChem CID173148630
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid
SMILESC=C(CC1CO1)C(=O)O.CC=C(C)C(=O)O
InChIInChI=1S/C6H8O3.C5H8O2/c1-4(6(7)8)2-5-3-9-5;1-3-4(2)5(6)7/h5H,1-3H2,(H,7,8);3H,1-2H3,(H,6,7)
InChIKeyAEOJICNTIQUYGB-UHFFFAOYSA-N
XLogP1.45
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid
CID 173299957
ethane-1,2-diol;bis(2-(oxiran-2-ylmethyl)prop-2-enoic acid)
CID 174976815
2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate
CID 173148627
2-(1,3-dioxolan-4-ylmethyl)prop-2-enoic acid
CID 146306901
2-methylbut-2-enoic acid;2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxymethyl]oxirane
CID 88716952
2-(2-methylprop-2-enyl)oxirane;urea
CID 159105075
1-(oxiran-2-yl)propan-2-one
CID 15110788
2-methylbut-2-enoic acid;silane
CID 173038853
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
2-methylbut-2-enoic acid;yttrium
CID 76824008
ethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
CID 175380633

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid?
The IUPAC name of 2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid (CID 173148630) is 2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for 2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid?
The canonical SMILES for 2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid is C=C(CC1CO1)C(=O)O.CC=C(C)C(=O)O.
What is the InChIKey of 2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid?
The InChIKey is AEOJICNTIQUYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3.C5H8O2/c1-4(6(7)8)2-5-3-9-5;1-3-4(2)5(6)7/h5H,1-3H2,(H,7,8);3H,1-2H3,(H,6,7).
What are the key properties of 2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid?
2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid has a molecular weight of 228.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 173148630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).