2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid

C13H18O6 — CID 173299957

IUPAC2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid
SMILESC=C(CC1CO1)C(=O)O.CC(=CCC1CO1)C(=O)O
InChIInChI=1S/C7H10O3.C6H8O3/c1-5(7(8)9)2-3-6-4-10-6;1-4(6(7)8)2-5-3-9-5/h2,6H,3-4H2,1H3,(H,8,9);5H,1-3H2,(H,7,8)
InChIKeyXOWSIKSMJXZDIW-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.22
Rot. Bonds6

About 2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid

2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid (PubChem CID 173299957) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid
PubChem CID173299957
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid
SMILESC=C(CC1CO1)C(=O)O.CC(=CCC1CO1)C(=O)O
InChIInChI=1S/C7H10O3.C6H8O3/c1-5(7(8)9)2-3-6-4-10-6;1-4(6(7)8)2-5-3-9-5/h2,6H,3-4H2,1H3,(H,8,9);5H,1-3H2,(H,7,8)
InChIKeyXOWSIKSMJXZDIW-UHFFFAOYSA-N
XLogP1.22
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid
CID 173148630
ethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
CID 175380633
ethane-1,2-diol;bis(2-(oxiran-2-ylmethyl)prop-2-enoic acid)
CID 174976815
2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
CID 175776964
2-methyl-4-(oxiran-2-yl)but-2-enethioic S-acid
CID 173084120
9H-fluorene;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
CID 175383230
2-(1,3-dioxolan-4-ylmethyl)prop-2-enoic acid
CID 146306901
2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate
CID 173148627
2-hydroxyethyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enamide
CID 173160147
2-ethyl-4-(oxiran-2-yl)but-2-enoic acid
CID 90914054
(E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid
CID 87113705
phenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate
CID 173274711

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid?
The IUPAC name of 2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid (CID 173299957) is 2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid?
The canonical SMILES for 2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid is C=C(CC1CO1)C(=O)O.CC(=CCC1CO1)C(=O)O.
What is the InChIKey of 2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid?
The InChIKey is XOWSIKSMJXZDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C6H8O3/c1-5(7(8)9)2-3-6-4-10-6;1-4(6(7)8)2-5-3-9-5/h2,6H,3-4H2,1H3,(H,8,9);5H,1-3H2,(H,7,8).
What are the key properties of 2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid?
2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid has a molecular weight of 270.28 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 173299957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).