1-[2-(tert-butylamino)-3-(4,4-dimethyl-3-oxopentoxy)propoxy]-4,4-dimethylpentan-3-one

C21H41NO4 — CID 163420019

IUPAC1-[2-(tert-butylamino)-3-(4,4-dimethyl-3-oxopentoxy)propoxy]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)NC(COCCC(=O)C(C)(C)C)COCCC(=O)C(C)(C)C
InChIInChI=1S/C21H41NO4/c1-19(2,3)17(23)10-12-25-14-16(22-21(7,8)9)15-26-13-11-18(24)20(4,5)6/h16,22H,10-15H2,1-9H3
InChIKeyIHWRYQOUUWNORS-UHFFFAOYSA-N
MW371.56 g/mol
LogP3.79
Rot. Bonds11

About 1-[2-(tert-butylamino)-3-(4,4-dimethyl-3-oxopentoxy)propoxy]-4,4-dimethylpentan-3-one

1-[2-(tert-butylamino)-3-(4,4-dimethyl-3-oxopentoxy)propoxy]-4,4-dimethylpentan-3-one (PubChem CID 163420019) has the molecular formula C21H41NO4 and a molecular weight of 371.56 g/mol. Its IUPAC name is 1-[2-(tert-butylamino)-3-(4,4-dimethyl-3-oxopentoxy)propoxy]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-[2-(tert-butylamino)-3-(4,4-dimethyl-3-oxopentoxy)propoxy]-4,4-dimethylpentan-3-one
PubChem CID163420019
Molecular FormulaC21H41NO4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Name1-[2-(tert-butylamino)-3-(4,4-dimethyl-3-oxopentoxy)propoxy]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)NC(COCCC(=O)C(C)(C)C)COCCC(=O)C(C)(C)C
InChIInChI=1S/C21H41NO4/c1-19(2,3)17(23)10-12-25-14-16(22-21(7,8)9)15-26-13-11-18(24)20(4,5)6/h16,22H,10-15H2,1-9H3
InChIKeyIHWRYQOUUWNORS-UHFFFAOYSA-N
XLogP3.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.56
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butylamino)-3-(4,4-dimethyl-3-oxopentoxy)propoxy]-4,4-dimethylpentan-3-one?
The IUPAC name of 1-[2-(tert-butylamino)-3-(4,4-dimethyl-3-oxopentoxy)propoxy]-4,4-dimethylpentan-3-one (CID 163420019) is 1-[2-(tert-butylamino)-3-(4,4-dimethyl-3-oxopentoxy)propoxy]-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-[2-(tert-butylamino)-3-(4,4-dimethyl-3-oxopentoxy)propoxy]-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-[2-(tert-butylamino)-3-(4,4-dimethyl-3-oxopentoxy)propoxy]-4,4-dimethylpentan-3-one is CC(C)(C)NC(COCCC(=O)C(C)(C)C)COCCC(=O)C(C)(C)C.
What is the InChIKey of 1-[2-(tert-butylamino)-3-(4,4-dimethyl-3-oxopentoxy)propoxy]-4,4-dimethylpentan-3-one?
The InChIKey is IHWRYQOUUWNORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO4/c1-19(2,3)17(23)10-12-25-14-16(22-21(7,8)9)15-26-13-11-18(24)20(4,5)6/h16,22H,10-15H2,1-9H3.
What are the key properties of 1-[2-(tert-butylamino)-3-(4,4-dimethyl-3-oxopentoxy)propoxy]-4,4-dimethylpentan-3-one?
1-[2-(tert-butylamino)-3-(4,4-dimethyl-3-oxopentoxy)propoxy]-4,4-dimethylpentan-3-one has a molecular weight of 371.56 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butylamino)-3-(4,4-dimethyl-3-oxopentoxy)propoxy]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 163420019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).