methyl 5-(dimethylamino)pentaneperoxoate

C8H17NO3 — CID 170358053

IUPACmethyl 5-(dimethylamino)pentaneperoxoate
SMILESCOOC(=O)CCCCN(C)C
InChIInChI=1S/C8H17NO3/c1-9(2)7-5-4-6-8(10)12-11-3/h4-7H2,1-3H3
InChIKeyPSICBJGWPVQRCA-UHFFFAOYSA-N
MW175.23 g/mol
LogP0.82
Rot. Bonds6

About methyl 5-(dimethylamino)pentaneperoxoate

methyl 5-(dimethylamino)pentaneperoxoate (PubChem CID 170358053) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is methyl 5-(dimethylamino)pentaneperoxoate.

Molecular Properties

Compound Namemethyl 5-(dimethylamino)pentaneperoxoate
PubChem CID170358053
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Namemethyl 5-(dimethylamino)pentaneperoxoate
SMILESCOOC(=O)CCCCN(C)C
InChIInChI=1S/C8H17NO3/c1-9(2)7-5-4-6-8(10)12-11-3/h4-7H2,1-3H3
InChIKeyPSICBJGWPVQRCA-UHFFFAOYSA-N
XLogP0.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-(dimethylamino)heptanoate
CID 170069476
methyl 5-amino-5-oxopentaneperoxoate
CID 143329977
methyl 6-[(6-methoxy-6-oxohexyl)-methylamino]hexanoate
CID 157418406
lithium 5-(dimethylamino)pentanoate
CID 172641180
27-(dimethylamino)heptacos-1-en-3-one
CID 139647791
methyl 4-oxopentaneperoxoate
CID 172701300
methyl 9-[8-[4-(dimethylamino)butyl-[8-(9-methoxy-9-oxononyl)sulfanyloctyl]phosphanyl]octylsulfanyl]nonanoate
CID 123424776
butane;methyl 3-sulfanylpropaneperoxoate
CID 87339576
benzyl 5-(dimethylamino)pentanoate
CID 66632292
15-(dimethylamino)-3-methylpentadecan-4-one
CID 143840613
butyl 4-(dimethylamino)butanoate
CID 89434908
6-(dimethylamino)-N-methylhexanamide
CID 58019688

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylamino)pentaneperoxoate?
The IUPAC name of methyl 5-(dimethylamino)pentaneperoxoate (CID 170358053) is methyl 5-(dimethylamino)pentaneperoxoate.
What is the SMILES notation for methyl 5-(dimethylamino)pentaneperoxoate?
The canonical SMILES for methyl 5-(dimethylamino)pentaneperoxoate is COOC(=O)CCCCN(C)C.
What is the InChIKey of methyl 5-(dimethylamino)pentaneperoxoate?
The InChIKey is PSICBJGWPVQRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-9(2)7-5-4-6-8(10)12-11-3/h4-7H2,1-3H3.
What are the key properties of methyl 5-(dimethylamino)pentaneperoxoate?
methyl 5-(dimethylamino)pentaneperoxoate has a molecular weight of 175.23 g/mol, XLogP of 0.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylamino)pentaneperoxoate is sourced from PubChem (CID 170358053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).