[(2,2,5,8,8-pentamethyl-3,7-dioxononan-5-yl)amino] 2-methylpropanoate

C18H33NO4 — CID 11012860

IUPAC[(2,2,5,8,8-pentamethyl-3,7-dioxononan-5-yl)amino] 2-methylpropanoate
SMILESCC(C)C(=O)ONC(C)(CC(=O)C(C)(C)C)CC(=O)C(C)(C)C
InChIInChI=1S/C18H33NO4/c1-12(2)15(22)23-19-18(9,10-13(20)16(3,4)5)11-14(21)17(6,7)8/h12,19H,10-11H2,1-9H3
InChIKeyWCOHUPZETFEODN-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.46
Rot. Bonds7

About [(2,2,5,8,8-pentamethyl-3,7-dioxononan-5-yl)amino] 2-methylpropanoate

[(2,2,5,8,8-pentamethyl-3,7-dioxononan-5-yl)amino] 2-methylpropanoate (PubChem CID 11012860) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is [(2,2,5,8,8-pentamethyl-3,7-dioxononan-5-yl)amino] 2-methylpropanoate.

Molecular Properties

Compound Name[(2,2,5,8,8-pentamethyl-3,7-dioxononan-5-yl)amino] 2-methylpropanoate
PubChem CID11012860
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name[(2,2,5,8,8-pentamethyl-3,7-dioxononan-5-yl)amino] 2-methylpropanoate
SMILESCC(C)C(=O)ONC(C)(CC(=O)C(C)(C)C)CC(=O)C(C)(C)C
InChIInChI=1S/C18H33NO4/c1-12(2)15(22)23-19-18(9,10-13(20)16(3,4)5)11-14(21)17(6,7)8/h12,19H,10-11H2,1-9H3
InChIKeyWCOHUPZETFEODN-UHFFFAOYSA-N
XLogP3.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2,2,5,8,8-pentamethyl-3,7-dioxononan-5-yl)amino] 2-methylpropanoate?
The IUPAC name of [(2,2,5,8,8-pentamethyl-3,7-dioxononan-5-yl)amino] 2-methylpropanoate (CID 11012860) is [(2,2,5,8,8-pentamethyl-3,7-dioxononan-5-yl)amino] 2-methylpropanoate.
What is the SMILES notation for [(2,2,5,8,8-pentamethyl-3,7-dioxononan-5-yl)amino] 2-methylpropanoate?
The canonical SMILES for [(2,2,5,8,8-pentamethyl-3,7-dioxononan-5-yl)amino] 2-methylpropanoate is CC(C)C(=O)ONC(C)(CC(=O)C(C)(C)C)CC(=O)C(C)(C)C.
What is the InChIKey of [(2,2,5,8,8-pentamethyl-3,7-dioxononan-5-yl)amino] 2-methylpropanoate?
The InChIKey is WCOHUPZETFEODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-12(2)15(22)23-19-18(9,10-13(20)16(3,4)5)11-14(21)17(6,7)8/h12,19H,10-11H2,1-9H3.
What are the key properties of [(2,2,5,8,8-pentamethyl-3,7-dioxononan-5-yl)amino] 2-methylpropanoate?
[(2,2,5,8,8-pentamethyl-3,7-dioxononan-5-yl)amino] 2-methylpropanoate has a molecular weight of 327.47 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,2,5,8,8-pentamethyl-3,7-dioxononan-5-yl)amino] 2-methylpropanoate is sourced from PubChem (CID 11012860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).