ethane;methyl 8-[methyl-(8-oxo-8-propoxyoctyl)amino]octanoate

C23H47NO4 — CID 164554494

IUPACethane;methyl 8-[methyl-(8-oxo-8-propoxyoctyl)amino]octanoate
SMILESCC.CCCOC(=O)CCCCCCCN(C)CCCCCCCC(=O)OC
InChIInChI=1S/C21H41NO4.C2H6/c1-4-19-26-21(24)16-12-8-6-10-14-18-22(2)17-13-9-5-7-11-15-20(23)25-3;1-2/h4-19H2,1-3H3;1-2H3
InChIKeyOXSQPOGZPYGLLG-UHFFFAOYSA-N
MW401.63 g/mol
LogP5.75
Rot. Bonds18

About ethane;methyl 8-[methyl-(8-oxo-8-propoxyoctyl)amino]octanoate

ethane;methyl 8-[methyl-(8-oxo-8-propoxyoctyl)amino]octanoate (PubChem CID 164554494) has the molecular formula C23H47NO4 and a molecular weight of 401.63 g/mol. Its IUPAC name is ethane;methyl 8-[methyl-(8-oxo-8-propoxyoctyl)amino]octanoate.

Molecular Properties

Compound Nameethane;methyl 8-[methyl-(8-oxo-8-propoxyoctyl)amino]octanoate
PubChem CID164554494
Molecular FormulaC23H47NO4
Molecular Weight401.63 g/mol
Exact Mass401.35
IUPAC Nameethane;methyl 8-[methyl-(8-oxo-8-propoxyoctyl)amino]octanoate
SMILESCC.CCCOC(=O)CCCCCCCN(C)CCCCCCCC(=O)OC
InChIInChI=1S/C21H41NO4.C2H6/c1-4-19-26-21(24)16-12-8-6-10-14-18-22(2)17-13-9-5-7-11-15-20(23)25-3;1-2/h4-19H2,1-3H3;1-2H3
InChIKeyOXSQPOGZPYGLLG-UHFFFAOYSA-N
XLogP5.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.63
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(6-methoxy-6-oxohexyl)-methylamino]hexanoate
CID 157418406
dimethyl pentanedioate;dipropyl butanedioate
CID 174797581
10-O-butyl 1-O-methyl decanedioate
CID 22057000
propyl 3-[(2-methoxy-2-oxoethyl)-methylamino]propanoate
CID 118199886
1-O-methyl 6-O-octadecyl hexanedioate
CID 91718016
methyl 3-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate;methyl 3-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 159593624
propyl docosanoate
CID 3015299
8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 135329649
methyl 6-[3-aminopropyl(butyl)amino]hexanoate
CID 89208280
propyl 6-(diheptylamino)-6-oxohexanoate
CID 91713245
methyl 3-[4-aminobutyl(methyl)amino]propanoate
CID 63380446
methyl 4-(dihexylamino)butanoate
CID 142540666

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 8-[methyl-(8-oxo-8-propoxyoctyl)amino]octanoate?
The IUPAC name of ethane;methyl 8-[methyl-(8-oxo-8-propoxyoctyl)amino]octanoate (CID 164554494) is ethane;methyl 8-[methyl-(8-oxo-8-propoxyoctyl)amino]octanoate.
What is the SMILES notation for ethane;methyl 8-[methyl-(8-oxo-8-propoxyoctyl)amino]octanoate?
The canonical SMILES for ethane;methyl 8-[methyl-(8-oxo-8-propoxyoctyl)amino]octanoate is CC.CCCOC(=O)CCCCCCCN(C)CCCCCCCC(=O)OC.
What is the InChIKey of ethane;methyl 8-[methyl-(8-oxo-8-propoxyoctyl)amino]octanoate?
The InChIKey is OXSQPOGZPYGLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO4.C2H6/c1-4-19-26-21(24)16-12-8-6-10-14-18-22(2)17-13-9-5-7-11-15-20(23)25-3;1-2/h4-19H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 8-[methyl-(8-oxo-8-propoxyoctyl)amino]octanoate?
ethane;methyl 8-[methyl-(8-oxo-8-propoxyoctyl)amino]octanoate has a molecular weight of 401.63 g/mol, XLogP of 5.75, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 8-[methyl-(8-oxo-8-propoxyoctyl)amino]octanoate is sourced from PubChem (CID 164554494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).