butyl (E)-2-(2-methylprop-2-enoyloxy)hept-2-enoate

C15H24O4 — CID 142666157

IUPACbutyl (E)-2-(2-methylprop-2-enoyloxy)hept-2-enoate
SMILESC=C(C)C(=O)O/C(=C/CCCC)C(=O)OCCCC
InChIInChI=1S/C15H24O4/c1-5-7-9-10-13(19-14(16)12(3)4)15(17)18-11-8-6-2/h10H,3,5-9,11H2,1-2,4H3/b13-10+
InChIKeyNEOHRUVAUAZIHD-JLHYYAGUSA-N
MW268.35 g/mol
LogP3.52
Rot. Bonds9

About butyl (E)-2-(2-methylprop-2-enoyloxy)hept-2-enoate

butyl (E)-2-(2-methylprop-2-enoyloxy)hept-2-enoate (PubChem CID 142666157) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is butyl (E)-2-(2-methylprop-2-enoyloxy)hept-2-enoate.

Molecular Properties

Compound Namebutyl (E)-2-(2-methylprop-2-enoyloxy)hept-2-enoate
PubChem CID142666157
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namebutyl (E)-2-(2-methylprop-2-enoyloxy)hept-2-enoate
SMILESC=C(C)C(=O)O/C(=C/CCCC)C(=O)OCCCC
InChIInChI=1S/C15H24O4/c1-5-7-9-10-13(19-14(16)12(3)4)15(17)18-11-8-6-2/h10H,3,5-9,11H2,1-2,4H3/b13-10+
InChIKeyNEOHRUVAUAZIHD-JLHYYAGUSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (E)-2-(2-methylprop-2-enoyloxy)hept-2-enoate?
The IUPAC name of butyl (E)-2-(2-methylprop-2-enoyloxy)hept-2-enoate (CID 142666157) is butyl (E)-2-(2-methylprop-2-enoyloxy)hept-2-enoate.
What is the SMILES notation for butyl (E)-2-(2-methylprop-2-enoyloxy)hept-2-enoate?
The canonical SMILES for butyl (E)-2-(2-methylprop-2-enoyloxy)hept-2-enoate is C=C(C)C(=O)O/C(=C/CCCC)C(=O)OCCCC.
What is the InChIKey of butyl (E)-2-(2-methylprop-2-enoyloxy)hept-2-enoate?
The InChIKey is NEOHRUVAUAZIHD-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-7-9-10-13(19-14(16)12(3)4)15(17)18-11-8-6-2/h10H,3,5-9,11H2,1-2,4H3/b13-10+.
What are the key properties of butyl (E)-2-(2-methylprop-2-enoyloxy)hept-2-enoate?
butyl (E)-2-(2-methylprop-2-enoyloxy)hept-2-enoate has a molecular weight of 268.35 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-2-(2-methylprop-2-enoyloxy)hept-2-enoate is sourced from PubChem (CID 142666157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).