butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid

C22H36O8 — CID 161441199

IUPACbutyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCCCC.C=CC(=O)O.C=CC(=O)OCCCC
InChIInChI=1S/C8H14O2.C7H12O2.C4H6O2.C3H4O2/c1-4-5-6-10-8(9)7(2)3;1-3-5-6-9-7(8)4-2;1-3(2)4(5)6;1-2-3(4)5/h2,4-6H2,1,3H3;4H,2-3,5-6H2,1H3;1H2,2H3,(H,5,6);2H,1H2,(H,4,5)
InChIKeyVZHILJDXFRKXKQ-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.33
Rot. Bonds10

About butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid

butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid (PubChem CID 161441199) has the molecular formula C22H36O8 and a molecular weight of 428.52 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
PubChem CID161441199
Molecular FormulaC22H36O8
Molecular Weight428.52 g/mol
Exact Mass428.24
IUPAC Namebutyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCCCC.C=CC(=O)O.C=CC(=O)OCCCC
InChIInChI=1S/C8H14O2.C7H12O2.C4H6O2.C3H4O2/c1-4-5-6-10-8(9)7(2)3;1-3-5-6-9-7(8)4-2;1-3(2)4(5)6;1-2-3(4)5/h2,4-6H2,1,3H3;4H,2-3,5-6H2,1H3;1H2,2H3,(H,5,6);2H,1H2,(H,4,5)
InChIKeyVZHILJDXFRKXKQ-UHFFFAOYSA-N
XLogP4.33
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
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
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
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
butyl prop-2-enoate;ethenyl acetate;2-methylprop-2-enoic acid
CID 159202277
butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87732224
2-hydroxyethyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 87841957
butyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate
CID 172788583
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid?
The IUPAC name of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid (CID 161441199) is butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid.
What is the SMILES notation for butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid?
The canonical SMILES for butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OCCCC.C=CC(=O)O.C=CC(=O)OCCCC.
What is the InChIKey of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid?
The InChIKey is VZHILJDXFRKXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C7H12O2.C4H6O2.C3H4O2/c1-4-5-6-10-8(9)7(2)3;1-3-5-6-9-7(8)4-2;1-3(2)4(5)6;1-2-3(4)5/h2,4-6H2,1,3H3;4H,2-3,5-6H2,1H3;1H2,2H3,(H,5,6);2H,1H2,(H,4,5).
What are the key properties of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid?
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid has a molecular weight of 428.52 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid is sourced from PubChem (CID 161441199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).