tert-butyl N-[(E)-11-[(2-methylpropan-2-yl)oxy]heptadec-8-enyl]carbamate

C26H51NO3 — CID 89095592

IUPACtert-butyl N-[(E)-11-[(2-methylpropan-2-yl)oxy]heptadec-8-enyl]carbamate
SMILESCCCCCCC(C/C=C/CCCCCCCNC(=O)OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C26H51NO3/c1-8-9-10-17-20-23(29-25(2,3)4)21-18-15-13-11-12-14-16-19-22-27-24(28)30-26(5,6)7/h15,18,23H,8-14,16-17,19-22H2,1-7H3,(H,27,28)/b18-15+
InChIKeyARZGVATUBBSFGY-OBGWFSINSA-N
MW425.70 g/mol
LogP7.95
Rot. Bonds16

About tert-butyl N-[(E)-11-[(2-methylpropan-2-yl)oxy]heptadec-8-enyl]carbamate

tert-butyl N-[(E)-11-[(2-methylpropan-2-yl)oxy]heptadec-8-enyl]carbamate (PubChem CID 89095592) has the molecular formula C26H51NO3 and a molecular weight of 425.70 g/mol. Its IUPAC name is tert-butyl N-[(E)-11-[(2-methylpropan-2-yl)oxy]heptadec-8-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-11-[(2-methylpropan-2-yl)oxy]heptadec-8-enyl]carbamate
PubChem CID89095592
Molecular FormulaC26H51NO3
Molecular Weight425.70 g/mol
Exact Mass425.39
IUPAC Nametert-butyl N-[(E)-11-[(2-methylpropan-2-yl)oxy]heptadec-8-enyl]carbamate
SMILESCCCCCCC(C/C=C/CCCCCCCNC(=O)OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C26H51NO3/c1-8-9-10-17-20-23(29-25(2,3)4)21-18-15-13-11-12-14-16-19-22-27-24(28)30-26(5,6)7/h15,18,23H,8-14,16-17,19-22H2,1-7H3,(H,27,28)/b18-15+
InChIKeyARZGVATUBBSFGY-OBGWFSINSA-N
XLogP7.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.70
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(E,2R)-2-hydroxytridec-5-enyl]carbamate
CID 10448311
undec-10-enyl N-octylcarbamate
CID 23466691
3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]propyl-trimethylazanium
CID 53244550
1,3-bis(octadec-9-enoxy)propan-2-yl N-[4-(dimethylamino)butyl]carbamate
CID 53759204
octadecyl N-octadec-9-enylcarbamate
CID 53772897
tert-butyl N-undec-8-enylcarbamate
CID 53904908
2,3-bis(octadec-9-enoxy)propyl N-[4-(dimethylamino)butyl]carbamate
CID 54135270
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] N-[3-(dimethylamino)propyl]carbamate
CID 58069595
oxan-4-yl N-nonadec-12-en-6-ylcarbamate
CID 69641259
heptatriaconta-6,9,28,31-tetraen-19-yl N-[3-(dimethylamino)propyl]carbamate
CID 76686178
[(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-yl] N-hexylcarbamate
CID 86301551
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] N-[3-(methylamino)propyl]carbamate
CID 87519728

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-11-[(2-methylpropan-2-yl)oxy]heptadec-8-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-11-[(2-methylpropan-2-yl)oxy]heptadec-8-enyl]carbamate (CID 89095592) is tert-butyl N-[(E)-11-[(2-methylpropan-2-yl)oxy]heptadec-8-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-11-[(2-methylpropan-2-yl)oxy]heptadec-8-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-11-[(2-methylpropan-2-yl)oxy]heptadec-8-enyl]carbamate is CCCCCCC(C/C=C/CCCCCCCNC(=O)OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-11-[(2-methylpropan-2-yl)oxy]heptadec-8-enyl]carbamate?
The InChIKey is ARZGVATUBBSFGY-OBGWFSINSA-N. The full InChI is InChI=1S/C26H51NO3/c1-8-9-10-17-20-23(29-25(2,3)4)21-18-15-13-11-12-14-16-19-22-27-24(28)30-26(5,6)7/h15,18,23H,8-14,16-17,19-22H2,1-7H3,(H,27,28)/b18-15+.
What are the key properties of tert-butyl N-[(E)-11-[(2-methylpropan-2-yl)oxy]heptadec-8-enyl]carbamate?
tert-butyl N-[(E)-11-[(2-methylpropan-2-yl)oxy]heptadec-8-enyl]carbamate has a molecular weight of 425.70 g/mol, XLogP of 7.95, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-11-[(2-methylpropan-2-yl)oxy]heptadec-8-enyl]carbamate is sourced from PubChem (CID 89095592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).