tert-butyl N-[(2S,3R,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate

C20H37NO3 — CID 101042102

IUPACtert-butyl N-[(2S,3R,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate
SMILESCCCCCC/C=C/C=C/C[C@@H](OC)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO3/c1-7-8-9-10-11-12-13-14-15-16-18(23-6)17(2)21-19(22)24-20(3,4)5/h12-15,17-18H,7-11,16H2,1-6H3,(H,21,22)/b13-12+,15-14+/t17-,18+/m0/s1
InChIKeyLJGOJCQRPWZTJS-UUPJVKADSA-N
MW339.52 g/mol
LogP5.39
Rot. Bonds11

About tert-butyl N-[(2S,3R,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate

tert-butyl N-[(2S,3R,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate (PubChem CID 101042102) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate
PubChem CID101042102
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Nametert-butyl N-[(2S,3R,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate
SMILESCCCCCC/C=C/C=C/C[C@@H](OC)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO3/c1-7-8-9-10-11-12-13-14-15-16-18(23-6)17(2)21-19(22)24-20(3,4)5/h12-15,17-18H,7-11,16H2,1-6H3,(H,21,22)/b13-12+,15-14+/t17-,18+/m0/s1
InChIKeyLJGOJCQRPWZTJS-UUPJVKADSA-N
XLogP5.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enyl] acetate
CID 16046442
tert-butyl N-[(2R,3S,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate
CID 11013217
[(2S,3S,5E,7E)-2-acetamidotetradeca-5,7-dien-3-yl] acetate
CID 14235832
[(2S,3R,5E,7E)-2-acetamidotetradeca-5,7-dien-3-yl] acetate
CID 14235833
propan-2-yl N-[(E)-nonadec-12-en-6-yl]carbamate
CID 87571333
tert-butyl N-(6-ethenyl-3-hydroxyoct-6-en-4-yl)carbamate
CID 90830205
tert-butyl N-(6-ethenyloct-6-en-4-yl)carbamate
CID 91094489
2-(dimethylamino)ethyl N-[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamate
CID 130350620
tert-butyl N-[(4Z)-3-methylidene-1-(oxiran-2-yl)hepta-4,6-dienyl]carbamate
CID 142241818
tert-butyl N-[(7Z)-6-methylidenedeca-7,9-dien-4-yl]carbamate;ethane
CID 143364378
2-Acetamidotetradeca-5,7-dien-3-yl acetate
CID 162984154
tert-butyl N-[3-[[(6R)-6-methoxycyclohex-3-en-1-yl]amino]propyl]carbamate
CID 163646342

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate (CID 101042102) is tert-butyl N-[(2S,3R,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate is CCCCCC/C=C/C=C/C[C@@H](OC)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate?
The InChIKey is LJGOJCQRPWZTJS-UUPJVKADSA-N. The full InChI is InChI=1S/C20H37NO3/c1-7-8-9-10-11-12-13-14-15-16-18(23-6)17(2)21-19(22)24-20(3,4)5/h12-15,17-18H,7-11,16H2,1-6H3,(H,21,22)/b13-12+,15-14+/t17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate?
tert-butyl N-[(2S,3R,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate has a molecular weight of 339.52 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate is sourced from PubChem (CID 101042102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).