tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate

C28H49NO6 — CID 167192994

IUPACtert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
SMILESC[C@@H](N)c1ccc(OCCCCCCOCCOCCOCCCCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H49NO6/c1-24(29)25-13-15-26(16-14-25)34-19-11-6-5-9-17-31-20-22-33-23-21-32-18-10-7-8-12-27(30)35-28(2,3)4/h13-16,24H,5-12,17-23,29H2,1-4H3/t24-/m1/s1
InChIKeyOFAXNWDUYZKKCH-XMMPIXPASA-N
MW495.70 g/mol
LogP5.60
Rot. Bonds21

About tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate

tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate (PubChem CID 167192994) has the molecular formula C28H49NO6 and a molecular weight of 495.70 g/mol. Its IUPAC name is tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
PubChem CID167192994
Molecular FormulaC28H49NO6
Molecular Weight495.70 g/mol
Exact Mass495.36
IUPAC Nametert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
SMILESC[C@@H](N)c1ccc(OCCCCCCOCCOCCOCCCCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H49NO6/c1-24(29)25-13-15-26(16-14-25)34-19-11-6-5-9-17-31-20-22-33-23-21-32-18-10-7-8-12-27(30)35-28(2,3)4/h13-16,24H,5-12,17-23,29H2,1-4H3/t24-/m1/s1
InChIKeyOFAXNWDUYZKKCH-XMMPIXPASA-N
XLogP5.60
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid
CID 164592799
3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid
CID 164592967
methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate
CID 164592816
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
tert-butyl 2-[3-[5-[4-[(1S)-1-hydrazinylethyl]phenoxy]pentoxy]propoxy]acetate
CID 170003687
methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride
CID 164592815
(1R)-1-[4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
CID 103402999
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate
CID 129086852
tert-butyl 8-(3-propan-2-ylphenoxy)octanoate
CID 134574821
tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate
CID 87242524
methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate
CID 164593088

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate?
The IUPAC name of tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate (CID 167192994) is tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate.
What is the SMILES notation for tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate?
The canonical SMILES for tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate is C[C@@H](N)c1ccc(OCCCCCCOCCOCCOCCCCCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate?
The InChIKey is OFAXNWDUYZKKCH-XMMPIXPASA-N. The full InChI is InChI=1S/C28H49NO6/c1-24(29)25-13-15-26(16-14-25)34-19-11-6-5-9-17-31-20-22-33-23-21-32-18-10-7-8-12-27(30)35-28(2,3)4/h13-16,24H,5-12,17-23,29H2,1-4H3/t24-/m1/s1.
What are the key properties of tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate?
tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate has a molecular weight of 495.70 g/mol, XLogP of 5.60, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate is sourced from PubChem (CID 167192994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).