2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate

C13H18O3 — CID 87864709

IUPAC2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)C(=C)C.C=CC(=C)C
InChIInChI=1S/C8H10O3.C5H8/c1-5(2)7(9)11-8(10)6(3)4;1-4-5(2)3/h1,3H2,2,4H3;4H,1-2H2,3H3
InChIKeyUWWNWAHHAZHDGR-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.96
Rot. Bonds3

About 2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate

2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate (PubChem CID 87864709) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate
PubChem CID87864709
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)C(=C)C.C=CC(=C)C
InChIInChI=1S/C8H10O3.C5H8/c1-5(2)7(9)11-8(10)6(3)4;1-4-5(2)3/h1,3H2,2,4H3;4H,1-2H2,3H3
InChIKeyUWWNWAHHAZHDGR-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
prop-2-enoyl 2-methylprop-2-enoate;zinc
CID 146295420
[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] 2-methylprop-2-enoate
CID 166124468
butane;prop-2-enoyl 2-methylprop-2-enoate
CID 174895083
but-2-en-2-yl 2-methylprop-2-enoate
CID 57052528
[2-(2-methylprop-2-enoylperoxy)-2-oxoacetyl] 2-methylprop-2-enoate
CID 87083880
acetic acid;2-methylbuta-1,3-diene
CID 162329319
2-methylprop-2-enoyl 2-methylidenehexa-3,5-dienoate
CID 174764747
prop-1-en-2-yl 2-methylprop-2-enoate;silane
CID 173354947
butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate
CID 87815570
oxaldehydoyl 2-methylprop-2-enoate
CID 87845932
(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174822092

Frequently Asked Questions

What is the IUPAC name of 2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate?
The IUPAC name of 2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate (CID 87864709) is 2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate?
The canonical SMILES for 2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(=O)C(=C)C.C=CC(=C)C.
What is the InChIKey of 2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate?
The InChIKey is UWWNWAHHAZHDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.C5H8/c1-5(2)7(9)11-8(10)6(3)4;1-4-5(2)3/h1,3H2,2,4H3;4H,1-2H2,3H3.
What are the key properties of 2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate?
2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate has a molecular weight of 222.28 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate is sourced from PubChem (CID 87864709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).