tert-butyl N-[(E)-dec-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-oct-4-en-4-yl]amino]carbamate

C28H52N2O4 — CID 134836211

IUPACtert-butyl N-[(E)-dec-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-oct-4-en-4-yl]amino]carbamate
SMILESCCC/C=C(\CCC)N(C(=O)OC(C)(C)C)N(/C=C/CCCCCCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C28H52N2O4/c1-10-13-15-16-17-18-19-20-23-29(25(31)33-27(4,5)6)30(26(32)34-28(7,8)9)24(21-12-3)22-14-11-2/h20,22-23H,10-19,21H2,1-9H3/b23-20+,24-22+
InChIKeyCFVKTFFNGKBTNZ-FWOYJBNGSA-N
MW480.73 g/mol
LogP9.12
Rot. Bonds13

About tert-butyl N-[(E)-dec-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-oct-4-en-4-yl]amino]carbamate

tert-butyl N-[(E)-dec-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-oct-4-en-4-yl]amino]carbamate (PubChem CID 134836211) has the molecular formula C28H52N2O4 and a molecular weight of 480.73 g/mol. Its IUPAC name is tert-butyl N-[(E)-dec-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-oct-4-en-4-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-dec-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-oct-4-en-4-yl]amino]carbamate
PubChem CID134836211
Molecular FormulaC28H52N2O4
Molecular Weight480.73 g/mol
Exact Mass480.39
IUPAC Nametert-butyl N-[(E)-dec-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-oct-4-en-4-yl]amino]carbamate
SMILESCCC/C=C(\CCC)N(C(=O)OC(C)(C)C)N(/C=C/CCCCCCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C28H52N2O4/c1-10-13-15-16-17-18-19-20-23-29(25(31)33-27(4,5)6)30(26(32)34-28(7,8)9)24(21-12-3)22-14-11-2/h20,22-23H,10-19,21H2,1-9H3/b23-20+,24-22+
InChIKeyCFVKTFFNGKBTNZ-FWOYJBNGSA-N
XLogP9.12
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.73
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (Z)-triacont-21-enoate
CID 132563275
tert-butyl N-[(2-methoxyacetyl)amino]-N-[(E)-tetradec-1-enyl]carbamate
CID 72544781
tert-butyl dec-2-enoate
CID 71411738
tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;(Z)-heptadec-8-ene
CID 176669865
tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene
CID 176669874
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
tert-butyl hydrogen carbonate;octane
CID 174792423
tert-butyl (NE)-N-heptylidenecarbamate
CID 135071465
octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 76688056
tert-butyl N,N-dipentylcarbamate
CID 65142743
(Z)-2-[2-[[(Z)-3-carboxypentadec-10-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]tetradec-9-enoic acid
CID 139570158
3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate
CID 138657931

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-dec-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-oct-4-en-4-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[(E)-dec-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-oct-4-en-4-yl]amino]carbamate (CID 134836211) is tert-butyl N-[(E)-dec-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-oct-4-en-4-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-dec-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-oct-4-en-4-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-dec-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-oct-4-en-4-yl]amino]carbamate is CCC/C=C(\CCC)N(C(=O)OC(C)(C)C)N(/C=C/CCCCCCCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-dec-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-oct-4-en-4-yl]amino]carbamate?
The InChIKey is CFVKTFFNGKBTNZ-FWOYJBNGSA-N. The full InChI is InChI=1S/C28H52N2O4/c1-10-13-15-16-17-18-19-20-23-29(25(31)33-27(4,5)6)30(26(32)34-28(7,8)9)24(21-12-3)22-14-11-2/h20,22-23H,10-19,21H2,1-9H3/b23-20+,24-22+.
What are the key properties of tert-butyl N-[(E)-dec-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-oct-4-en-4-yl]amino]carbamate?
tert-butyl N-[(E)-dec-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-oct-4-en-4-yl]amino]carbamate has a molecular weight of 480.73 g/mol, XLogP of 9.12, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-dec-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-oct-4-en-4-yl]amino]carbamate is sourced from PubChem (CID 134836211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).