methyl 8-[2-(methylamino)ethyl-(6-oxohexyl)amino]octanoate

C18H36N2O3 — CID 168894509

IUPACmethyl 8-[2-(methylamino)ethyl-(6-oxohexyl)amino]octanoate
SMILESCNCCN(CCCCCC=O)CCCCCCCC(=O)OC
InChIInChI=1S/C18H36N2O3/c1-19-13-16-20(15-10-6-7-11-17-21)14-9-5-3-4-8-12-18(22)23-2/h17,19H,3-16H2,1-2H3
InChIKeySXKWVLSFLZXTJU-UHFFFAOYSA-N
MW328.50 g/mol
LogP2.78
Rot. Bonds17

About methyl 8-[2-(methylamino)ethyl-(6-oxohexyl)amino]octanoate

methyl 8-[2-(methylamino)ethyl-(6-oxohexyl)amino]octanoate (PubChem CID 168894509) has the molecular formula C18H36N2O3 and a molecular weight of 328.50 g/mol. Its IUPAC name is methyl 8-[2-(methylamino)ethyl-(6-oxohexyl)amino]octanoate.

Molecular Properties

Compound Namemethyl 8-[2-(methylamino)ethyl-(6-oxohexyl)amino]octanoate
PubChem CID168894509
Molecular FormulaC18H36N2O3
Molecular Weight328.50 g/mol
Exact Mass328.27
IUPAC Namemethyl 8-[2-(methylamino)ethyl-(6-oxohexyl)amino]octanoate
SMILESCNCCN(CCCCCC=O)CCCCCCCC(=O)OC
InChIInChI=1S/C18H36N2O3/c1-19-13-16-20(15-10-6-7-11-17-21)14-9-5-3-4-8-12-18(22)23-2/h17,19H,3-16H2,1-2H3
InChIKeySXKWVLSFLZXTJU-UHFFFAOYSA-N
XLogP2.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 13-oxotridecanoate
CID 10331995
methyl 10-oxodecanoate
CID 519005
methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate
CID 162225172
methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl 6-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]hexanoate;methyl 6-[(3-methoxy-3-oxopropyl)-[2-[(3-methoxy-3-oxopropyl)-[2-[(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate
CID 159016954
methyl 4-(dihexylamino)butanoate
CID 142540666
dimethyl (E)-triacont-15-enedioate
CID 10767955
10-[dodecyl-[2-(methylamino)ethyl]amino]decyl 10-[2-chloroethyl-[10-[(Z)-non-3-enoxy]-10-oxodecyl]amino]decanoate
CID 171586200
ethane;8-(methylamino)octanal
CID 164864481
ethane;9-(methylamino)nonanal
CID 164864319
octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate
CID 169229346
nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate
CID 171813855
nonyl 5-[2-hydroxyethyl(6-oxohexyl)amino]pentanoate
CID 169189887

Frequently Asked Questions

What is the IUPAC name of methyl 8-[2-(methylamino)ethyl-(6-oxohexyl)amino]octanoate?
The IUPAC name of methyl 8-[2-(methylamino)ethyl-(6-oxohexyl)amino]octanoate (CID 168894509) is methyl 8-[2-(methylamino)ethyl-(6-oxohexyl)amino]octanoate.
What is the SMILES notation for methyl 8-[2-(methylamino)ethyl-(6-oxohexyl)amino]octanoate?
The canonical SMILES for methyl 8-[2-(methylamino)ethyl-(6-oxohexyl)amino]octanoate is CNCCN(CCCCCC=O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[2-(methylamino)ethyl-(6-oxohexyl)amino]octanoate?
The InChIKey is SXKWVLSFLZXTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O3/c1-19-13-16-20(15-10-6-7-11-17-21)14-9-5-3-4-8-12-18(22)23-2/h17,19H,3-16H2,1-2H3.
What are the key properties of methyl 8-[2-(methylamino)ethyl-(6-oxohexyl)amino]octanoate?
methyl 8-[2-(methylamino)ethyl-(6-oxohexyl)amino]octanoate has a molecular weight of 328.50 g/mol, XLogP of 2.78, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[2-(methylamino)ethyl-(6-oxohexyl)amino]octanoate is sourced from PubChem (CID 168894509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).