ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate

C14H23NO4 — CID 23579175

IUPACethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/CCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-5-18-12(16)10-8-6-7-9-11-15-13(17)19-14(2,3)4/h6-8,10H,5,9,11H2,1-4H3,(H,15,17)/b7-6+,10-8+
InChIKeyQKRFMYQFBSFCCU-LQPGMRSMSA-N
MW269.34 g/mol
LogP2.58
Rot. Bonds6

About ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate

ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate (PubChem CID 23579175) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate
PubChem CID23579175
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nameethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/CCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-5-18-12(16)10-8-6-7-9-11-15-13(17)19-14(2,3)4/h6-8,10H,5,9,11H2,1-4H3,(H,15,17)/b7-6+,10-8+
InChIKeyQKRFMYQFBSFCCU-LQPGMRSMSA-N
XLogP2.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate (CID 23579175) is ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate is CCOC(=O)/C=C/C=C/CCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate?
The InChIKey is QKRFMYQFBSFCCU-LQPGMRSMSA-N. The full InChI is InChI=1S/C14H23NO4/c1-5-18-12(16)10-8-6-7-9-11-15-13(17)19-14(2,3)4/h6-8,10H,5,9,11H2,1-4H3,(H,15,17)/b7-6+,10-8+.
What are the key properties of ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate?
ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate has a molecular weight of 269.34 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate is sourced from PubChem (CID 23579175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).