tert-butyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[3-(2-methylprop-2-enoylamino)propoxy]nonanoate

C30H57NO4 — CID 166783620

IUPACtert-butyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[3-(2-methylprop-2-enoylamino)propoxy]nonanoate
SMILESC=C(C)C(=O)NCCCOC(CC(C)(C)C)C(C)(C)C(C)(C)CC(C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C30H57NO4/c1-21(2)24(32)31-17-16-18-34-23(20-26(3,4)5)30(14,15)29(12,13)19-22(27(6,7)8)25(33)35-28(9,10)11/h22-23H,1,16-20H2,2-15H3,(H,31,32)
InChIKeyGBYLTGWMRMTGGM-UHFFFAOYSA-N
MW495.79 g/mol
LogP7.34
Rot. Bonds12

About tert-butyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[3-(2-methylprop-2-enoylamino)propoxy]nonanoate

tert-butyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[3-(2-methylprop-2-enoylamino)propoxy]nonanoate (PubChem CID 166783620) has the molecular formula C30H57NO4 and a molecular weight of 495.79 g/mol. Its IUPAC name is tert-butyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[3-(2-methylprop-2-enoylamino)propoxy]nonanoate.

Molecular Properties

Compound Nametert-butyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[3-(2-methylprop-2-enoylamino)propoxy]nonanoate
PubChem CID166783620
Molecular FormulaC30H57NO4
Molecular Weight495.79 g/mol
Exact Mass495.43
IUPAC Nametert-butyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[3-(2-methylprop-2-enoylamino)propoxy]nonanoate
SMILESC=C(C)C(=O)NCCCOC(CC(C)(C)C)C(C)(C)C(C)(C)CC(C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C30H57NO4/c1-21(2)24(32)31-17-16-18-34-23(20-26(3,4)5)30(14,15)29(12,13)19-22(27(6,7)8)25(33)35-28(9,10)11/h22-23H,1,16-20H2,2-15H3,(H,31,32)
InChIKeyGBYLTGWMRMTGGM-UHFFFAOYSA-N
XLogP7.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.79
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[3-(2-methylprop-2-enoylamino)propoxy]nonanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[3-(2-methylprop-2-enoylamino)propoxy]nonanoate?
The IUPAC name of tert-butyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[3-(2-methylprop-2-enoylamino)propoxy]nonanoate (CID 166783620) is tert-butyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[3-(2-methylprop-2-enoylamino)propoxy]nonanoate.
What is the SMILES notation for tert-butyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[3-(2-methylprop-2-enoylamino)propoxy]nonanoate?
The canonical SMILES for tert-butyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[3-(2-methylprop-2-enoylamino)propoxy]nonanoate is C=C(C)C(=O)NCCCOC(CC(C)(C)C)C(C)(C)C(C)(C)CC(C(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[3-(2-methylprop-2-enoylamino)propoxy]nonanoate?
The InChIKey is GBYLTGWMRMTGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57NO4/c1-21(2)24(32)31-17-16-18-34-23(20-26(3,4)5)30(14,15)29(12,13)19-22(27(6,7)8)25(33)35-28(9,10)11/h22-23H,1,16-20H2,2-15H3,(H,31,32).
What are the key properties of tert-butyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[3-(2-methylprop-2-enoylamino)propoxy]nonanoate?
tert-butyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[3-(2-methylprop-2-enoylamino)propoxy]nonanoate has a molecular weight of 495.79 g/mol, XLogP of 7.34, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[3-(2-methylprop-2-enoylamino)propoxy]nonanoate is sourced from PubChem (CID 166783620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).