4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one

C17H35NO4 — CID 88565171

IUPAC4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one
SMILESCNCCC(C)(C)OCCOC(C)(C)CCOCCC(C)=O
InChIInChI=1S/C17H35NO4/c1-15(19)7-11-20-12-9-17(4,5)22-14-13-21-16(2,3)8-10-18-6/h18H,7-14H2,1-6H3
InChIKeyONTAVJIGGISLLP-UHFFFAOYSA-N
MW317.47 g/mol
LogP2.57
Rot. Bonds14

About 4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one

4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one (PubChem CID 88565171) has the molecular formula C17H35NO4 and a molecular weight of 317.47 g/mol. Its IUPAC name is 4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one.

Molecular Properties

Compound Name4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one
PubChem CID88565171
Molecular FormulaC17H35NO4
Molecular Weight317.47 g/mol
Exact Mass317.26
IUPAC Name4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one
SMILESCNCCC(C)(C)OCCOC(C)(C)CCOCCC(C)=O
InChIInChI=1S/C17H35NO4/c1-15(19)7-11-20-12-9-17(4,5)22-14-13-21-16(2,3)8-10-18-6/h18H,7-14H2,1-6H3
InChIKeyONTAVJIGGISLLP-UHFFFAOYSA-N
XLogP2.57
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 52.57
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 4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one?
The IUPAC name of 4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one (CID 88565171) is 4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one.
What is the SMILES notation for 4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one?
The canonical SMILES for 4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one is CNCCC(C)(C)OCCOC(C)(C)CCOCCC(C)=O.
What is the InChIKey of 4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one?
The InChIKey is ONTAVJIGGISLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO4/c1-15(19)7-11-20-12-9-17(4,5)22-14-13-21-16(2,3)8-10-18-6/h18H,7-14H2,1-6H3.
What are the key properties of 4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one?
4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one has a molecular weight of 317.47 g/mol, XLogP of 2.57, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one is sourced from PubChem (CID 88565171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).