2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate

C12H18O4 — CID 173460089

IUPAC2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate
SMILESC=CCOC(=O)C(=C)C.CC=C(C)C(=O)O
InChIInChI=1S/C7H10O2.C5H8O2/c1-4-5-9-7(8)6(2)3;1-3-4(2)5(6)7/h4H,1-2,5H2,3H3;3H,1-2H3,(H,6,7)
InChIKeyYXCTUWQZBCTRHZ-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.33
Rot. Bonds4

About 2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate

2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate (PubChem CID 173460089) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate
PubChem CID173460089
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate
SMILESC=CCOC(=O)C(=C)C.CC=C(C)C(=O)O
InChIInChI=1S/C7H10O2.C5H8O2/c1-4-5-9-7(8)6(2)3;1-3-4(2)5(6)7/h4H,1-2,5H2,3H3;3H,1-2H3,(H,6,7)
InChIKeyYXCTUWQZBCTRHZ-UHFFFAOYSA-N
XLogP2.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxyprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate
CID 175307353
ethoxyethane;prop-2-enyl 2-methylprop-2-enoate
CID 87074537
2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 159558073
ethane-1,2-diol;ethoxyethane;bis(prop-1-ene);prop-2-enyl 2-methylprop-2-enoate
CID 173061128
1,4-bis(ethenyl)benzene;prop-2-enyl 2-methylprop-2-enoate
CID 174791645
2-prop-2-enoxycarbonyloxyethyl 2-methylprop-2-enoate
CID 88775356
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;hexakis(prop-1-ene)
CID 173226000
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;nonakis(prop-1-ene)
CID 173068986
ethenyl butanoate;prop-2-enyl 2-methylprop-2-enoate
CID 174874911
2-tellanylideneethyl 2-methylprop-2-enoate
CID 24758211
2-hydroxyethyl 2-methylprop-2-enoate;prop-2-enyl acetate
CID 175328029

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate?
The IUPAC name of 2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate (CID 173460089) is 2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate?
The canonical SMILES for 2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate is C=CCOC(=O)C(=C)C.CC=C(C)C(=O)O.
What is the InChIKey of 2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate?
The InChIKey is YXCTUWQZBCTRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2.C5H8O2/c1-4-5-9-7(8)6(2)3;1-3-4(2)5(6)7/h4H,1-2,5H2,3H3;3H,1-2H3,(H,6,7).
What are the key properties of 2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate?
2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate is sourced from PubChem (CID 173460089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).