ethyl 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]hexanoate

C13H27NO4 — CID 106159795

IUPACethyl 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]hexanoate
SMILESCCOC(=O)CCCCCNC(CCO)COC
InChIInChI=1S/C13H27NO4/c1-3-18-13(16)7-5-4-6-9-14-12(8-10-15)11-17-2/h12,14-15H,3-11H2,1-2H3
InChIKeyVNJWOHMGKVKZQF-UHFFFAOYSA-N
MW261.36 g/mol
LogP1.10
Rot. Bonds12

About ethyl 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]hexanoate

ethyl 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]hexanoate (PubChem CID 106159795) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is ethyl 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]hexanoate
PubChem CID106159795
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Nameethyl 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]hexanoate
SMILESCCOC(=O)CCCCCNC(CCO)COC
InChIInChI=1S/C13H27NO4/c1-3-18-13(16)7-5-4-6-9-14-12(8-10-15)11-17-2/h12,14-15H,3-11H2,1-2H3
InChIKeyVNJWOHMGKVKZQF-UHFFFAOYSA-N
XLogP1.10
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxypropylamino)-4-methoxybutan-1-ol
CID 106159789
butyl 2-[(4-hydroxy-1-methoxybutan-2-yl)amino]acetate
CID 106159517
4-methoxy-3-(3-methylsulfanylpropylamino)butan-1-ol
CID 106156471
sodium;diethyl decanedioate;hydride
CID 173076435
diethyl icosanedioate
CID 5058538
ethyl 5-methoxypentanoate
CID 21476247
bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate
CID 146639394
diethyl hexanedioate
CID 160747628
ethyl 6-(methylamino)hexanoate;hydrochloride
CID 87871170
(12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate
CID 135019487
ethyl 7-amino-7-(3-aminopropylamino)heptanoate
CID 88634867
ethyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]butanoate
CID 64580670

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]hexanoate?
The IUPAC name of ethyl 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]hexanoate (CID 106159795) is ethyl 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]hexanoate.
What is the SMILES notation for ethyl 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]hexanoate?
The canonical SMILES for ethyl 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]hexanoate is CCOC(=O)CCCCCNC(CCO)COC.
What is the InChIKey of ethyl 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]hexanoate?
The InChIKey is VNJWOHMGKVKZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4/c1-3-18-13(16)7-5-4-6-9-14-12(8-10-15)11-17-2/h12,14-15H,3-11H2,1-2H3.
What are the key properties of ethyl 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]hexanoate?
ethyl 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]hexanoate has a molecular weight of 261.36 g/mol, XLogP of 1.10, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-hydroxy-1-methoxybutan-2-yl)amino]hexanoate is sourced from PubChem (CID 106159795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).