methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate

C15H29NO4 — CID 159622507

IUPACmethyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate
SMILESCOC(=O)CCN(CCCCC(C)C)CCC(=O)OC
InChIInChI=1S/C15H29NO4/c1-13(2)7-5-6-10-16(11-8-14(17)19-3)12-9-15(18)20-4/h13H,5-12H2,1-4H3
InChIKeyGNKXMXOPFYNPPQ-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.24
Rot. Bonds11

About methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate

methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate (PubChem CID 159622507) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate
PubChem CID159622507
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Namemethyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate
SMILESCOC(=O)CCN(CCCCC(C)C)CCC(=O)OC
InChIInChI=1S/C15H29NO4/c1-13(2)7-5-6-10-16(11-8-14(17)19-3)12-9-15(18)20-4/h13H,5-12H2,1-4H3
InChIKeyGNKXMXOPFYNPPQ-UHFFFAOYSA-N
XLogP2.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.24
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 21-methyldocosanoate
CID 14178788
methyl 3-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 59280841
methyl 3-(dihexylamino)propanoate
CID 11032971
methyl 3-[2-methoxyethyl-[2-(3-methylbutoxy)ethyl]amino]propanoate
CID 78960557
5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid
CID 163227537
methyl 3-[2-acetyloxypropyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 175721760
methyl 3-[3-aminopropyl(propan-2-yl)amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propyl]amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate;methyl 3-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propylamino]propanoate;methyl 9-methyldecanoate
CID 159622506
3-[bis(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 172719871
methyl 4,11-dimethyldodecanoate
CID 139586473
methyl (4S)-4,13-dimethyltetradecanoate
CID 169491618
3-[2-carboxyethyl-[3-(8-methylnonoxy)propyl]amino]propanoic acid
CID 18954537
methyl 3-[(3-methoxy-3-oxopropyl)-(3-trihydroxysilylpropyl)amino]propanoate
CID 58383071

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate?
The IUPAC name of methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate (CID 159622507) is methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate is COC(=O)CCN(CCCCC(C)C)CCC(=O)OC.
What is the InChIKey of methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate?
The InChIKey is GNKXMXOPFYNPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-13(2)7-5-6-10-16(11-8-14(17)19-3)12-9-15(18)20-4/h13H,5-12H2,1-4H3.
What are the key properties of methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate?
methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate has a molecular weight of 287.40 g/mol, XLogP of 2.24, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate is sourced from PubChem (CID 159622507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).