butyl prop-2-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;2-methylbuta-1,3-diene;chloride

C22H40ClNO5 — CID 173247639

IUPACbutyl prop-2-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;2-methylbuta-1,3-diene;chloride
SMILESC=C(C)C(=O)OCC(O)C[N+](C)(C)C.C=CC(=C)C.C=CC(=O)OCCCC.[Cl-]
InChIInChI=1S/C10H20NO3.C7H12O2.C5H8.ClH/c1-8(2)10(13)14-7-9(12)6-11(3,4)5;1-3-5-6-9-7(8)4-2;1-4-5(2)3;/h9,12H,1,6-7H2,2-5H3;4H,2-3,5-6H2,1H3;4H,1-2H2,3H3;1H/q+1;;;/p-1
InChIKeyBNTMJEYLHUWEPI-UHFFFAOYSA-M
MW434.02 g/mol
LogP0.44
Rot. Bonds10

About butyl prop-2-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;2-methylbuta-1,3-diene;chloride

butyl prop-2-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;2-methylbuta-1,3-diene;chloride (PubChem CID 173247639) has the molecular formula C22H40ClNO5 and a molecular weight of 434.02 g/mol. Its IUPAC name is butyl prop-2-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;2-methylbuta-1,3-diene;chloride.

Molecular Properties

Compound Namebutyl prop-2-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;2-methylbuta-1,3-diene;chloride
PubChem CID173247639
Molecular FormulaC22H40ClNO5
Molecular Weight434.02 g/mol
Exact Mass433.26
IUPAC Namebutyl prop-2-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;2-methylbuta-1,3-diene;chloride
SMILESC=C(C)C(=O)OCC(O)C[N+](C)(C)C.C=CC(=C)C.C=CC(=O)OCCCC.[Cl-]
InChIInChI=1S/C10H20NO3.C7H12O2.C5H8.ClH/c1-8(2)10(13)14-7-9(12)6-11(3,4)5;1-3-5-6-9-7(8)4-2;1-4-5(2)3;/h9,12H,1,6-7H2,2-5H3;4H,2-3,5-6H2,1H3;4H,1-2H2,3H3;1H/q+1;;;/p-1
InChIKeyBNTMJEYLHUWEPI-UHFFFAOYSA-M
XLogP0.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.02
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

butyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate
CID 172788583
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
butyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate
CID 88771560
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 159958630
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 158889413
ethanol;2-hydroxyethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate
CID 174939081
butyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate
CID 174913264

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;2-methylbuta-1,3-diene;chloride?
The IUPAC name of butyl prop-2-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;2-methylbuta-1,3-diene;chloride (CID 173247639) is butyl prop-2-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;2-methylbuta-1,3-diene;chloride.
What is the SMILES notation for butyl prop-2-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;2-methylbuta-1,3-diene;chloride?
The canonical SMILES for butyl prop-2-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;2-methylbuta-1,3-diene;chloride is C=C(C)C(=O)OCC(O)C[N+](C)(C)C.C=CC(=C)C.C=CC(=O)OCCCC.[Cl-].
What is the InChIKey of butyl prop-2-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;2-methylbuta-1,3-diene;chloride?
The InChIKey is BNTMJEYLHUWEPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO3.C7H12O2.C5H8.ClH/c1-8(2)10(13)14-7-9(12)6-11(3,4)5;1-3-5-6-9-7(8)4-2;1-4-5(2)3;/h9,12H,1,6-7H2,2-5H3;4H,2-3,5-6H2,1H3;4H,1-2H2,3H3;1H/q+1;;;/p-1.
What are the key properties of butyl prop-2-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;2-methylbuta-1,3-diene;chloride?
butyl prop-2-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;2-methylbuta-1,3-diene;chloride has a molecular weight of 434.02 g/mol, XLogP of 0.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;2-methylbuta-1,3-diene;chloride is sourced from PubChem (CID 173247639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).