buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid

C12H18O4 — CID 121332885

IUPACbuta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)OC.C=CC(=O)O.C=CC=C
InChIInChI=1S/C5H8O2.C4H6.C3H4O2/c1-4(2)5(6)7-3;1-3-4-2;1-2-3(4)5/h1H2,2-3H3;3-4H,1-2H2;2H,1H2,(H,4,5)
InChIKeyMCTRUVOVWMTKKV-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.35
Rot. Bonds3

About buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid

buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid (PubChem CID 121332885) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Namebuta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid
PubChem CID121332885
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namebuta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)OC.C=CC(=O)O.C=CC=C
InChIInChI=1S/C5H8O2.C4H6.C3H4O2/c1-4(2)5(6)7-3;1-3-4-2;1-2-3(4)5/h1H2,2-3H3;3-4H,1-2H2;2H,1H2,(H,4,5)
InChIKeyMCTRUVOVWMTKKV-UHFFFAOYSA-N
XLogP2.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 173410542
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CID 174692194
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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid?
The IUPAC name of buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid (CID 121332885) is buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid?
The canonical SMILES for buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid is C=C(C)C(=O)OC.C=CC(=O)O.C=CC=C.
What is the InChIKey of buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid?
The InChIKey is MCTRUVOVWMTKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H6.C3H4O2/c1-4(2)5(6)7-3;1-3-4-2;1-2-3(4)5/h1H2,2-3H3;3-4H,1-2H2;2H,1H2,(H,4,5).
What are the key properties of buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid?
buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 121332885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).