butyl 2-methylprop-2-enoate;ethyl prop-2-enoate

C13H22O4 — CID 19801527

IUPACbutyl 2-methylprop-2-enoate;ethyl prop-2-enoate
SMILESC=C(C)C(=O)OCCCC.C=CC(=O)OCC
InChIInChI=1S/C8H14O2.C5H8O2/c1-4-5-6-10-8(9)7(2)3;1-3-5(6)7-4-2/h2,4-6H2,1,3H3;3H,1,4H2,2H3
InChIKeyFJGYCJNEQYBGHJ-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.64
Rot. Bonds6

About butyl 2-methylprop-2-enoate;ethyl prop-2-enoate

butyl 2-methylprop-2-enoate;ethyl prop-2-enoate (PubChem CID 19801527) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;ethyl prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;ethyl prop-2-enoate
PubChem CID19801527
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namebutyl 2-methylprop-2-enoate;ethyl prop-2-enoate
SMILESC=C(C)C(=O)OCCCC.C=CC(=O)OCC
InChIInChI=1S/C8H14O2.C5H8O2/c1-4-5-6-10-8(9)7(2)3;1-3-5(6)7-4-2/h2,4-6H2,1,3H3;3H,1,4H2,2H3
InChIKeyFJGYCJNEQYBGHJ-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;ethyl prop-2-enoate?
The IUPAC name of butyl 2-methylprop-2-enoate;ethyl prop-2-enoate (CID 19801527) is butyl 2-methylprop-2-enoate;ethyl prop-2-enoate.
What is the SMILES notation for butyl 2-methylprop-2-enoate;ethyl prop-2-enoate?
The canonical SMILES for butyl 2-methylprop-2-enoate;ethyl prop-2-enoate is C=C(C)C(=O)OCCCC.C=CC(=O)OCC.
What is the InChIKey of butyl 2-methylprop-2-enoate;ethyl prop-2-enoate?
The InChIKey is FJGYCJNEQYBGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C5H8O2/c1-4-5-6-10-8(9)7(2)3;1-3-5(6)7-4-2/h2,4-6H2,1,3H3;3H,1,4H2,2H3.
What are the key properties of butyl 2-methylprop-2-enoate;ethyl prop-2-enoate?
butyl 2-methylprop-2-enoate;ethyl prop-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;ethyl prop-2-enoate is sourced from PubChem (CID 19801527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).