ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate

C16H25NO4 — CID 71600473

IUPACethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate
SMILESCCOC(=O)/C=C/C=C/C=C/CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4/c1-5-20-14(18)12-10-8-6-7-9-11-13-17-15(19)21-16(2,3)4/h6-10,12H,5,11,13H2,1-4H3,(H,17,19)/b8-6+,9-7+,12-10+
InChIKeyXCUOKZIGNLVTBN-CAPISXRISA-N
MW295.38 g/mol
LogP3.13
Rot. Bonds7

About ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate

ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate (PubChem CID 71600473) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate
PubChem CID71600473
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nameethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate
SMILESCCOC(=O)/C=C/C=C/C=C/CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4/c1-5-20-14(18)12-10-8-6-7-9-11-13-17-15(19)21-16(2,3)4/h6-10,12H,5,11,13H2,1-4H3,(H,17,19)/b8-6+,9-7+,12-10+
InChIKeyXCUOKZIGNLVTBN-CAPISXRISA-N
XLogP3.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate
CID 158684486
ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 165352188
ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
ethyl hepta-2,4-dienoate
CID 54483010
ethyl deca-2,4-dienoate;ethyl (2E,4Z)-deca-2,4-dienoate
CID 87304480
ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 54234690
tert-butyl N-[(4E,6Z)-7-methoxyhepta-4,6-dienyl]carbamate
CID 11160831
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate
CID 123558853
tert-butyl N-[(E)-4-trimethylsilylbut-3-enyl]carbamate
CID 10538218
tert-butyl N-[(E)-4-methoxybut-3-enyl]carbamate;ethane
CID 91532071
(E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoic acid
CID 10444454

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate (CID 71600473) is ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate is CCOC(=O)/C=C/C=C/C=C/CCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate?
The InChIKey is XCUOKZIGNLVTBN-CAPISXRISA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-20-14(18)12-10-8-6-7-9-11-13-17-15(19)21-16(2,3)4/h6-10,12H,5,11,13H2,1-4H3,(H,17,19)/b8-6+,9-7+,12-10+.
What are the key properties of ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate?
ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate has a molecular weight of 295.38 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate is sourced from PubChem (CID 71600473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).