butyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide

C24H39NO7 — CID 3082631

IUPACbutyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide
SMILESC=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCOC(=O)C(=C)C.C=CC(=O)NC(C)C
InChIInChI=1S/C10H14O4.C8H14O2.C6H11NO/c1-7(2)9(11)13-5-6-14-10(12)8(3)4;1-4-5-6-10-8(9)7(2)3;1-4-6(8)7-5(2)3/h1,3,5-6H2,2,4H3;2,4-6H2,1,3H3;4-5H,1H2,2-3H3,(H,7,8)
InChIKeyZKQAGSRSPSPPSA-UHFFFAOYSA-N
MW453.58 g/mol
LogP3.83
Rot. Bonds11

About butyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide

butyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide (PubChem CID 3082631) has the molecular formula C24H39NO7 and a molecular weight of 453.58 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide
PubChem CID3082631
Molecular FormulaC24H39NO7
Molecular Weight453.58 g/mol
Exact Mass453.27
IUPAC Namebutyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide
SMILESC=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCOC(=O)C(=C)C.C=CC(=O)NC(C)C
InChIInChI=1S/C10H14O4.C8H14O2.C6H11NO/c1-7(2)9(11)13-5-6-14-10(12)8(3)4;1-4-5-6-10-8(9)7(2)3;1-4-6(8)7-5(2)3/h1,3,5-6H2,2,4H3;2,4-6H2,1,3H3;4-5H,1H2,2-3H3,(H,7,8)
InChIKeyZKQAGSRSPSPPSA-UHFFFAOYSA-N
XLogP3.83
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

butyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide;prop-2-enoic acid
CID 153949
N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate
CID 44148437
butyl prop-2-enoate;N-propan-2-ylprop-2-enamide
CID 87334080
butyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide
CID 87343876
NIPAM methyl methacrylate
CID 87918426
2-hydroxyethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide
CID 160992876
oxiran-2-ylmethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide
CID 172792915
2-(tert-butylamino)ethyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide
CID 6455602
4-(Prop-2-enoylamino)butyl 2-methylprop-2-enoate
CID 85810743
2-hydroxyethyl prop-2-enoate;2-methyl-N-propan-2-ylprop-2-enamide
CID 87741265
butyl prop-2-enoate;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide
CID 87877334
[2-(2-Methylprop-2-enoyloxy)-2-(prop-2-enoylamino)ethyl] 2-methylprop-2-enoate
CID 87960492

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide?
The IUPAC name of butyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide (CID 3082631) is butyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide.
What is the SMILES notation for butyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide?
The canonical SMILES for butyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide is C=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCOC(=O)C(=C)C.C=CC(=O)NC(C)C.
What is the InChIKey of butyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide?
The InChIKey is ZKQAGSRSPSPPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4.C8H14O2.C6H11NO/c1-7(2)9(11)13-5-6-14-10(12)8(3)4;1-4-5-6-10-8(9)7(2)3;1-4-6(8)7-5(2)3/h1,3,5-6H2,2,4H3;2,4-6H2,1,3H3;4-5H,1H2,2-3H3,(H,7,8).
What are the key properties of butyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide?
butyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide has a molecular weight of 453.58 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 3082631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).