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

C11H18O2 — CID 87717143

IUPACethyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene
SMILESC=C(C)C(=O)OCC.C=CC(=C)C
InChIInChI=1S/C6H10O2.C5H8/c1-4-8-6(7)5(2)3;1-4-5(2)3/h2,4H2,1,3H3;4H,1-2H2,3H3
InChIKeyRXQXUXZUWNFWJV-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.87
Rot. Bonds3

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

ethyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene (PubChem CID 87717143) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is ethyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene.

Molecular Properties

Compound Nameethyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene
PubChem CID87717143
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nameethyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene
SMILESC=C(C)C(=O)OCC.C=CC(=C)C
InChIInChI=1S/C6H10O2.C5H8/c1-4-8-6(7)5(2)3;1-4-5(2)3/h2,4H2,1,3H3;4H,1-2H2,3H3
InChIKeyRXQXUXZUWNFWJV-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene?
The IUPAC name of ethyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene (CID 87717143) is ethyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene.
What is the SMILES notation for ethyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene?
The canonical SMILES for ethyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene is C=C(C)C(=O)OCC.C=CC(=C)C.
What is the InChIKey of ethyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene?
The InChIKey is RXQXUXZUWNFWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C5H8/c1-4-8-6(7)5(2)3;1-4-5(2)3/h2,4H2,1,3H3;4H,1-2H2,3H3.
What are the key properties of ethyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene?
ethyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene has a molecular weight of 182.26 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene is sourced from PubChem (CID 87717143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).