tert-butyl 5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentanoate;prop-2-enyl 5-[2-[2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]ethoxy]ethoxy]pentanoate

C37H71NO12 — CID 159287274

IUPACtert-butyl 5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentanoate;prop-2-enyl 5-[2-[2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]ethoxy]ethoxy]pentanoate
SMILESC=CCOC(=O)CCCCOCCOCCOCCCCC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCCCOCCOCCOCCCN
InChIInChI=1S/C21H38O7.C16H33NO5/c1-5-12-27-19(22)10-6-8-13-24-15-17-26-18-16-25-14-9-7-11-20(23)28-21(2,3)4;1-16(2,3)22-15(18)7-4-5-9-19-11-13-21-14-12-20-10-6-8-17/h5H,1,6-18H2,2-4H3;4-14,17H2,1-3H3
InChIKeyKZQZVNAZQZNVLC-UHFFFAOYSA-N
MW721.97 g/mol
LogP5.34
Rot. Bonds32

About tert-butyl 5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentanoate;prop-2-enyl 5-[2-[2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]ethoxy]ethoxy]pentanoate

tert-butyl 5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentanoate;prop-2-enyl 5-[2-[2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]ethoxy]ethoxy]pentanoate (PubChem CID 159287274) has the molecular formula C37H71NO12 and a molecular weight of 721.97 g/mol. Its IUPAC name is tert-butyl 5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentanoate;prop-2-enyl 5-[2-[2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]ethoxy]ethoxy]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentanoate;prop-2-enyl 5-[2-[2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]ethoxy]ethoxy]pentanoate
PubChem CID159287274
Molecular FormulaC37H71NO12
Molecular Weight721.97 g/mol
Exact Mass721.50
IUPAC Nametert-butyl 5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentanoate;prop-2-enyl 5-[2-[2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]ethoxy]ethoxy]pentanoate
SMILESC=CCOC(=O)CCCCOCCOCCOCCCCC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCCCOCCOCCOCCCN
InChIInChI=1S/C21H38O7.C16H33NO5/c1-5-12-27-19(22)10-6-8-13-24-15-17-26-18-16-25-14-9-7-11-20(23)28-21(2,3)4;1-16(2,3)22-15(18)7-4-5-9-19-11-13-21-14-12-20-10-6-8-17/h5H,1,6-18H2,2-4H3;4-14,17H2,1-3H3
InChIKeyKZQZVNAZQZNVLC-UHFFFAOYSA-N
XLogP5.34
TPSA160.30 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.97
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentanoate;prop-2-enyl 5-[2-[2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]ethoxy]ethoxy]pentanoate with MolForge

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Related Compounds

tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 158205428
tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate
CID 87242524
tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate
CID 129086852
tert-butyl 6-(4-pentoxybutoxy)hexanoate
CID 135210268
tert-butyl 6-[2-[2-[(2E)-2-ethenylpenta-2,4-dienoxy]ethoxy]ethoxy]hexanoate
CID 168969824
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078361
tert-butyl 3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078415
prop-2-enyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate
CID 88876776
tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate
CID 177270276
prop-2-enyl 7,7-dimethyloctanoate
CID 87357056
tert-butyl 2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]acetate
CID 71514615
tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentanoate;prop-2-enyl 5-[2-[2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]ethoxy]ethoxy]pentanoate?
The IUPAC name of tert-butyl 5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentanoate;prop-2-enyl 5-[2-[2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]ethoxy]ethoxy]pentanoate (CID 159287274) is tert-butyl 5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentanoate;prop-2-enyl 5-[2-[2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]ethoxy]ethoxy]pentanoate.
What is the SMILES notation for tert-butyl 5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentanoate;prop-2-enyl 5-[2-[2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]ethoxy]ethoxy]pentanoate?
The canonical SMILES for tert-butyl 5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentanoate;prop-2-enyl 5-[2-[2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]ethoxy]ethoxy]pentanoate is C=CCOC(=O)CCCCOCCOCCOCCCCC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCCCOCCOCCOCCCN.
What is the InChIKey of tert-butyl 5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentanoate;prop-2-enyl 5-[2-[2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]ethoxy]ethoxy]pentanoate?
The InChIKey is KZQZVNAZQZNVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O7.C16H33NO5/c1-5-12-27-19(22)10-6-8-13-24-15-17-26-18-16-25-14-9-7-11-20(23)28-21(2,3)4;1-16(2,3)22-15(18)7-4-5-9-19-11-13-21-14-12-20-10-6-8-17/h5H,1,6-18H2,2-4H3;4-14,17H2,1-3H3.
What are the key properties of tert-butyl 5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentanoate;prop-2-enyl 5-[2-[2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]ethoxy]ethoxy]pentanoate?
tert-butyl 5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentanoate;prop-2-enyl 5-[2-[2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]ethoxy]ethoxy]pentanoate has a molecular weight of 721.97 g/mol, XLogP of 5.34, 32 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentanoate;prop-2-enyl 5-[2-[2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]ethoxy]ethoxy]pentanoate is sourced from PubChem (CID 159287274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).