2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate

C27H47NO9 — CID 6453517

IUPAC2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCNC(C)(C)C.C=CC(=O)OCCCC.C=CC(=O)OCCO
InChIInChI=1S/C10H19NO2.C7H12O2.C5H8O3.C5H8O2/c1-8(2)9(12)13-7-6-11-10(3,4)5;1-3-5-6-9-7(8)4-2;1-2-5(7)8-4-3-6;1-4(2)5(6)7-3/h11H,1,6-7H2,2-5H3;4H,2-3,5-6H2,1H3;2,6H,1,3-4H2;1H2,2-3H3
InChIKeyQDYQPSOFWHXFOR-UHFFFAOYSA-N
MW529.67 g/mol
LogP3.45
Rot. Bonds12

About 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate

2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate (PubChem CID 6453517) has the molecular formula C27H47NO9 and a molecular weight of 529.67 g/mol. Its IUPAC name is 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate
PubChem CID6453517
Molecular FormulaC27H47NO9
Molecular Weight529.67 g/mol
Exact Mass529.33
IUPAC Name2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCNC(C)(C)C.C=CC(=O)OCCCC.C=CC(=O)OCCO
InChIInChI=1S/C10H19NO2.C7H12O2.C5H8O3.C5H8O2/c1-8(2)9(12)13-7-6-11-10(3,4)5;1-3-5-6-9-7(8)4-2;1-2-5(7)8-4-3-6;1-4(2)5(6)7-3/h11H,1,6-7H2,2-5H3;4H,2-3,5-6H2,1H3;2,6H,1,3-4H2;1H2,2-3H3
InChIKeyQDYQPSOFWHXFOR-UHFFFAOYSA-N
XLogP3.45
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate?
The IUPAC name of 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate (CID 6453517) is 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OCCNC(C)(C)C.C=CC(=O)OCCCC.C=CC(=O)OCCO.
What is the InChIKey of 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate?
The InChIKey is QDYQPSOFWHXFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.C7H12O2.C5H8O3.C5H8O2/c1-8(2)9(12)13-7-6-11-10(3,4)5;1-3-5-6-9-7(8)4-2;1-2-5(7)8-4-3-6;1-4(2)5(6)7-3/h11H,1,6-7H2,2-5H3;4H,2-3,5-6H2,1H3;2,6H,1,3-4H2;1H2,2-3H3.
What are the key properties of 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate?
2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate has a molecular weight of 529.67 g/mol, XLogP of 3.45, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 6453517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).