2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate

C23H40N2O8 — CID 123700483

IUPAC2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate
SMILESC=CC(=O)OCCNC(=O)OCCOC(=O)C(C)CC.CCC(C)C#N.CCC(C)C(=O)O
InChIInChI=1S/C13H21NO6.C5H9N.C5H10O2/c1-4-10(3)12(16)19-8-9-20-13(17)14-6-7-18-11(15)5-2;1-3-5(2)4-6;1-3-4(2)5(6)7/h5,10H,2,4,6-9H2,1,3H3,(H,14,17);5H,3H2,1-2H3;4H,3H2,1-2H3,(H,6,7)
InChIKeyWWZRSAZCPLWWCK-UHFFFAOYSA-N
MW472.58 g/mol
LogP3.70
Rot. Bonds12

About 2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate

2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate (PubChem CID 123700483) has the molecular formula C23H40N2O8 and a molecular weight of 472.58 g/mol. Its IUPAC name is 2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate
PubChem CID123700483
Molecular FormulaC23H40N2O8
Molecular Weight472.58 g/mol
Exact Mass472.28
IUPAC Name2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate
SMILESC=CC(=O)OCCNC(=O)OCCOC(=O)C(C)CC.CCC(C)C#N.CCC(C)C(=O)O
InChIInChI=1S/C13H21NO6.C5H9N.C5H10O2/c1-4-10(3)12(16)19-8-9-20-13(17)14-6-7-18-11(15)5-2;1-3-5(2)4-6;1-3-4(2)5(6)7/h5,10H,2,4,6-9H2,1,3H3,(H,14,17);5H,3H2,1-2H3;4H,3H2,1-2H3,(H,6,7)
InChIKeyWWZRSAZCPLWWCK-UHFFFAOYSA-N
XLogP3.70
TPSA152.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate 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

2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate
CID 167317155
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
CID 140648691
2-cyanoethyl 2-methylbutanoate;2-ethoxyethyl 2-methylbutanoate;2-methoxyethyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;bis(2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate)
CID 158015209
2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate
CID 58435878
2-[2-(2-methylbutoxy)ethoxycarbonylamino]ethyl prop-2-enoate
CID 58252677
2-[2-(2-oxopropanoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate
CID 59137886
1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate
CID 166589996
2-(octoxycarbonylamino)ethyl prop-2-enoate
CID 101151020
2-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propylcarbamoyloxy]ethyl prop-2-enoate
CID 87915817
2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate
CID 58203094
2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate
CID 160682884
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate
CID 88968022

Frequently Asked Questions

What is the IUPAC name of 2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate?
The IUPAC name of 2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate (CID 123700483) is 2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate.
What is the SMILES notation for 2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate?
The canonical SMILES for 2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate is C=CC(=O)OCCNC(=O)OCCOC(=O)C(C)CC.CCC(C)C#N.CCC(C)C(=O)O.
What is the InChIKey of 2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate?
The InChIKey is WWZRSAZCPLWWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6.C5H9N.C5H10O2/c1-4-10(3)12(16)19-8-9-20-13(17)14-6-7-18-11(15)5-2;1-3-5(2)4-6;1-3-4(2)5(6)7/h5,10H,2,4,6-9H2,1,3H3,(H,14,17);5H,3H2,1-2H3;4H,3H2,1-2H3,(H,6,7).
What are the key properties of 2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate?
2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate has a molecular weight of 472.58 g/mol, XLogP of 3.70, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate is sourced from PubChem (CID 123700483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).