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

C13H22O4 — CID 19710912

IUPACbutyl prop-2-enoate;ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC.C=CC(=O)OCCCC
InChIInChI=1S/C7H12O2.C6H10O2/c1-3-5-6-9-7(8)4-2;1-4-8-6(7)5(2)3/h4H,2-3,5-6H2,1H3;2,4H2,1,3H3
InChIKeyPPAOUQDSKJQRGT-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.64
Rot. Bonds6

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

butyl prop-2-enoate;ethyl 2-methylprop-2-enoate (PubChem CID 19710912) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is butyl prop-2-enoate;ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;ethyl 2-methylprop-2-enoate
PubChem CID19710912
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namebutyl prop-2-enoate;ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC.C=CC(=O)OCCCC
InChIInChI=1S/C7H12O2.C6H10O2/c1-3-5-6-9-7(8)4-2;1-4-8-6(7)5(2)3/h4H,2-3,5-6H2,1H3;2,4H2,1,3H3
InChIKeyPPAOUQDSKJQRGT-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 prop-2-enoate;ethyl 2-methylprop-2-enoate?
The IUPAC name of butyl prop-2-enoate;ethyl 2-methylprop-2-enoate (CID 19710912) is butyl prop-2-enoate;ethyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl prop-2-enoate;ethyl 2-methylprop-2-enoate?
The canonical SMILES for butyl prop-2-enoate;ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;ethyl 2-methylprop-2-enoate?
The InChIKey is PPAOUQDSKJQRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C6H10O2/c1-3-5-6-9-7(8)4-2;1-4-8-6(7)5(2)3/h4H,2-3,5-6H2,1H3;2,4H2,1,3H3.
What are the key properties of butyl prop-2-enoate;ethyl 2-methylprop-2-enoate?
butyl prop-2-enoate;ethyl 2-methylprop-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 prop-2-enoate;ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 19710912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).