tert-butyl N-[(4E,6Z)-1-amino-4,7-dimethylnona-4,6,8-trien-2-yl]carbamate

C16H28N2O2 — CID 138532959

IUPACtert-butyl N-[(4E,6Z)-1-amino-4,7-dimethylnona-4,6,8-trien-2-yl]carbamate
SMILESC=C/C(C)=C\C=C(/C)CC(CN)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O2/c1-7-12(2)8-9-13(3)10-14(11-17)18-15(19)20-16(4,5)6/h7-9,14H,1,10-11,17H2,2-6H3,(H,18,19)/b12-8-,13-9+
InChIKeyJKKDDSLTZAFVHB-QRBCZBMESA-N
MW280.41 g/mol
LogP3.31
Rot. Bonds6

About tert-butyl N-[(4E,6Z)-1-amino-4,7-dimethylnona-4,6,8-trien-2-yl]carbamate

tert-butyl N-[(4E,6Z)-1-amino-4,7-dimethylnona-4,6,8-trien-2-yl]carbamate (PubChem CID 138532959) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is tert-butyl N-[(4E,6Z)-1-amino-4,7-dimethylnona-4,6,8-trien-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4E,6Z)-1-amino-4,7-dimethylnona-4,6,8-trien-2-yl]carbamate
PubChem CID138532959
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Nametert-butyl N-[(4E,6Z)-1-amino-4,7-dimethylnona-4,6,8-trien-2-yl]carbamate
SMILESC=C/C(C)=C\C=C(/C)CC(CN)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O2/c1-7-12(2)8-9-13(3)10-14(11-17)18-15(19)20-16(4,5)6/h7-9,14H,1,10-11,17H2,2-6H3,(H,18,19)/b12-8-,13-9+
InChIKeyJKKDDSLTZAFVHB-QRBCZBMESA-N
XLogP3.31
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate
CID 145472939
tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 57440197
tert-butyl N-[(2S)-1,5-diamino-5-oxopentan-2-yl]carbamate
CID 176793158
3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925
tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate
CID 95800069
tert-butyl N-(4-amino-1-hydroxy-4-oxobutan-2-yl)carbamate
CID 53396005
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 10443257
tert-butyl N-[(2R)-4-amino-1-hydroxy-4-oxobutan-2-yl]carbamate
CID 51387393
tert-butyl N-[(2R,4S)-1-amino-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 176716897
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
CID 86663657
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
tert-butyl N-[(2R)-3-oxopent-4-en-2-yl]carbamate
CID 14541319

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4E,6Z)-1-amino-4,7-dimethylnona-4,6,8-trien-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4E,6Z)-1-amino-4,7-dimethylnona-4,6,8-trien-2-yl]carbamate (CID 138532959) is tert-butyl N-[(4E,6Z)-1-amino-4,7-dimethylnona-4,6,8-trien-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4E,6Z)-1-amino-4,7-dimethylnona-4,6,8-trien-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4E,6Z)-1-amino-4,7-dimethylnona-4,6,8-trien-2-yl]carbamate is C=C/C(C)=C\C=C(/C)CC(CN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4E,6Z)-1-amino-4,7-dimethylnona-4,6,8-trien-2-yl]carbamate?
The InChIKey is JKKDDSLTZAFVHB-QRBCZBMESA-N. The full InChI is InChI=1S/C16H28N2O2/c1-7-12(2)8-9-13(3)10-14(11-17)18-15(19)20-16(4,5)6/h7-9,14H,1,10-11,17H2,2-6H3,(H,18,19)/b12-8-,13-9+.
What are the key properties of tert-butyl N-[(4E,6Z)-1-amino-4,7-dimethylnona-4,6,8-trien-2-yl]carbamate?
tert-butyl N-[(4E,6Z)-1-amino-4,7-dimethylnona-4,6,8-trien-2-yl]carbamate has a molecular weight of 280.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4E,6Z)-1-amino-4,7-dimethylnona-4,6,8-trien-2-yl]carbamate is sourced from PubChem (CID 138532959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).