tert-butyl 2-[2-[bis[(Z)-non-3-enyl]amino]ethyl-[(Z)-non-3-enyl]amino]acetate

C35H66N2O2 — CID 142498872

IUPACtert-butyl 2-[2-[bis[(Z)-non-3-enyl]amino]ethyl-[(Z)-non-3-enyl]amino]acetate
SMILESCCCCC/C=C\CCN(CC/C=C\CCCCC)CCN(CC/C=C\CCCCC)CC(=O)OC(C)(C)C
InChIInChI=1S/C35H66N2O2/c1-7-10-13-16-19-22-25-28-36(29-26-23-20-17-14-11-8-2)31-32-37(33-34(38)39-35(4,5)6)30-27-24-21-18-15-12-9-3/h19-24H,7-18,25-33H2,1-6H3/b22-19-,23-20-,24-21-
InChIKeyMDYPOHWPVCZVLK-BUTYCLJRSA-N
MW546.93 g/mol
LogP9.51
Rot. Bonds26

About tert-butyl 2-[2-[bis[(Z)-non-3-enyl]amino]ethyl-[(Z)-non-3-enyl]amino]acetate

tert-butyl 2-[2-[bis[(Z)-non-3-enyl]amino]ethyl-[(Z)-non-3-enyl]amino]acetate (PubChem CID 142498872) has the molecular formula C35H66N2O2 and a molecular weight of 546.93 g/mol. Its IUPAC name is tert-butyl 2-[2-[bis[(Z)-non-3-enyl]amino]ethyl-[(Z)-non-3-enyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[bis[(Z)-non-3-enyl]amino]ethyl-[(Z)-non-3-enyl]amino]acetate
PubChem CID142498872
Molecular FormulaC35H66N2O2
Molecular Weight546.93 g/mol
Exact Mass546.51
IUPAC Nametert-butyl 2-[2-[bis[(Z)-non-3-enyl]amino]ethyl-[(Z)-non-3-enyl]amino]acetate
SMILESCCCCC/C=C\CCN(CC/C=C\CCCCC)CCN(CC/C=C\CCCCC)CC(=O)OC(C)(C)C
InChIInChI=1S/C35H66N2O2/c1-7-10-13-16-19-22-25-28-36(29-26-23-20-17-14-11-8-2)31-32-37(33-34(38)39-35(4,5)6)30-27-24-21-18-15-12-9-3/h19-24H,7-18,25-33H2,1-6H3/b22-19-,23-20-,24-21-
InChIKeyMDYPOHWPVCZVLK-BUTYCLJRSA-N
XLogP9.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.93
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[propyl(undecyl)amino]acetate
CID 146733581
tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate;pentan-1-amine;propane
CID 145080962
tert-butyl (Z)-triacont-21-enoate
CID 132563275
tert-butyl 2-[butyl(2-hydroxyethyl)amino]acetate
CID 60689457
tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetate
CID 18778829
tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene
CID 176669865
3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate
CID 129286483
pentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate
CID 129286608
[(Z)-pent-2-enyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate
CID 142498904
[(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate
CID 164814123
tert-butyl 2-[2,2-dimethylpropyl(propyl)amino]acetate
CID 159831109
tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene
CID 176669874

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[bis[(Z)-non-3-enyl]amino]ethyl-[(Z)-non-3-enyl]amino]acetate?
The IUPAC name of tert-butyl 2-[2-[bis[(Z)-non-3-enyl]amino]ethyl-[(Z)-non-3-enyl]amino]acetate (CID 142498872) is tert-butyl 2-[2-[bis[(Z)-non-3-enyl]amino]ethyl-[(Z)-non-3-enyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[2-[bis[(Z)-non-3-enyl]amino]ethyl-[(Z)-non-3-enyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[2-[bis[(Z)-non-3-enyl]amino]ethyl-[(Z)-non-3-enyl]amino]acetate is CCCCC/C=C\CCN(CC/C=C\CCCCC)CCN(CC/C=C\CCCCC)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[bis[(Z)-non-3-enyl]amino]ethyl-[(Z)-non-3-enyl]amino]acetate?
The InChIKey is MDYPOHWPVCZVLK-BUTYCLJRSA-N. The full InChI is InChI=1S/C35H66N2O2/c1-7-10-13-16-19-22-25-28-36(29-26-23-20-17-14-11-8-2)31-32-37(33-34(38)39-35(4,5)6)30-27-24-21-18-15-12-9-3/h19-24H,7-18,25-33H2,1-6H3/b22-19-,23-20-,24-21-.
What are the key properties of tert-butyl 2-[2-[bis[(Z)-non-3-enyl]amino]ethyl-[(Z)-non-3-enyl]amino]acetate?
tert-butyl 2-[2-[bis[(Z)-non-3-enyl]amino]ethyl-[(Z)-non-3-enyl]amino]acetate has a molecular weight of 546.93 g/mol, XLogP of 9.51, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[bis[(Z)-non-3-enyl]amino]ethyl-[(Z)-non-3-enyl]amino]acetate is sourced from PubChem (CID 142498872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).