ethyl 6-[1-(methylamino)propan-2-yloxy]hexanoate

C12H25NO3 — CID 106939510

IUPACethyl 6-[1-(methylamino)propan-2-yloxy]hexanoate
SMILESCCOC(=O)CCCCCOC(C)CNC
InChIInChI=1S/C12H25NO3/c1-4-15-12(14)8-6-5-7-9-16-11(2)10-13-3/h11,13H,4-10H2,1-3H3
InChIKeyXAEJOOWEHZUMFV-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.73
Rot. Bonds10

About ethyl 6-[1-(methylamino)propan-2-yloxy]hexanoate

ethyl 6-[1-(methylamino)propan-2-yloxy]hexanoate (PubChem CID 106939510) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is ethyl 6-[1-(methylamino)propan-2-yloxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[1-(methylamino)propan-2-yloxy]hexanoate
PubChem CID106939510
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Nameethyl 6-[1-(methylamino)propan-2-yloxy]hexanoate
SMILESCCOC(=O)CCCCCOC(C)CNC
InChIInChI=1S/C12H25NO3/c1-4-15-12(14)8-6-5-7-9-16-11(2)10-13-3/h11,13H,4-10H2,1-3H3
InChIKeyXAEJOOWEHZUMFV-UHFFFAOYSA-N
XLogP1.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(1-hydroxypropan-2-yloxy)hexanoate
CID 171722005
ethyl 2-[1-(methylamino)propan-2-yloxy]acetate
CID 106939526
ethyl 8-(2-butan-2-yloxyethoxy)octanoate
CID 58764416
ethyl 9-[2-[2-[2-[2-[2-(2-butan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]nonanoate
CID 58764423
diethyl icosanedioate
CID 5058538
ethyl 17-methyloctadecanoate
CID 122524767
ethyl 4-propan-2-yloxybutanoate
CID 59323565
2-tetradecoxypropyl tetradecanoate
CID 170841381
diethyl hexanedioate
CID 160747628
ethyl 5-(2-methylpropanoyloxy)pentanoate
CID 156656720
ethyl 6-(methylamino)hexanoate;hydrochloride
CID 87871170
ethyl 6-aminooxyhexanoate
CID 10559164

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[1-(methylamino)propan-2-yloxy]hexanoate?
The IUPAC name of ethyl 6-[1-(methylamino)propan-2-yloxy]hexanoate (CID 106939510) is ethyl 6-[1-(methylamino)propan-2-yloxy]hexanoate.
What is the SMILES notation for ethyl 6-[1-(methylamino)propan-2-yloxy]hexanoate?
The canonical SMILES for ethyl 6-[1-(methylamino)propan-2-yloxy]hexanoate is CCOC(=O)CCCCCOC(C)CNC.
What is the InChIKey of ethyl 6-[1-(methylamino)propan-2-yloxy]hexanoate?
The InChIKey is XAEJOOWEHZUMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-4-15-12(14)8-6-5-7-9-16-11(2)10-13-3/h11,13H,4-10H2,1-3H3.
What are the key properties of ethyl 6-[1-(methylamino)propan-2-yloxy]hexanoate?
ethyl 6-[1-(methylamino)propan-2-yloxy]hexanoate has a molecular weight of 231.34 g/mol, XLogP of 1.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[1-(methylamino)propan-2-yloxy]hexanoate is sourced from PubChem (CID 106939510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).