tert-butyl (E)-6-nitrohex-2-enoate

C10H17NO4 — CID 102319792

IUPACtert-butyl (E)-6-nitrohex-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCC[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c1-10(2,3)15-9(12)7-5-4-6-8-11(13)14/h5,7H,4,6,8H2,1-3H3/b7-5+
InChIKeyKRUFCFOVDIHFMN-FNORWQNLSA-N
MW215.25 g/mol
LogP1.94
Rot. Bonds5

About tert-butyl (E)-6-nitrohex-2-enoate

tert-butyl (E)-6-nitrohex-2-enoate (PubChem CID 102319792) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is tert-butyl (E)-6-nitrohex-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-6-nitrohex-2-enoate
PubChem CID102319792
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Nametert-butyl (E)-6-nitrohex-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCC[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c1-10(2,3)15-9(12)7-5-4-6-8-11(13)14/h5,7H,4,6,8H2,1-3H3/b7-5+
InChIKeyKRUFCFOVDIHFMN-FNORWQNLSA-N
XLogP1.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2E,8E)-deca-2,8-dienedioate
CID 11266898
tert-butyl dec-2-enoate
CID 71411738
tert-butyl (2E,8E)-undeca-2,8-dienoate
CID 173151542
tert-butyl (2E)-hepta-2,6-dienoate
CID 10986921
tert-butyl 6-hydroxyhept-2-enoate
CID 123534206
tert-butyl 4-iodobut-2-enoate
CID 86037302
tert-butyl (E)-4-methoxybut-2-enoate
CID 15545896
tert-butyl (E)-5-oxohex-2-enoate
CID 102052367
tert-butyl (E)-5-methylhex-2-enoate
CID 11446750
tert-butyl (E)-4-aminooxybut-2-enoate
CID 19790226
tert-butyl (E)-5,5-difluorohex-2-enoate
CID 89148535
4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate
CID 7055993

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-6-nitrohex-2-enoate?
The IUPAC name of tert-butyl (E)-6-nitrohex-2-enoate (CID 102319792) is tert-butyl (E)-6-nitrohex-2-enoate.
What is the SMILES notation for tert-butyl (E)-6-nitrohex-2-enoate?
The canonical SMILES for tert-butyl (E)-6-nitrohex-2-enoate is CC(C)(C)OC(=O)/C=C/CCC[N+](=O)[O-].
What is the InChIKey of tert-butyl (E)-6-nitrohex-2-enoate?
The InChIKey is KRUFCFOVDIHFMN-FNORWQNLSA-N. The full InChI is InChI=1S/C10H17NO4/c1-10(2,3)15-9(12)7-5-4-6-8-11(13)14/h5,7H,4,6,8H2,1-3H3/b7-5+.
What are the key properties of tert-butyl (E)-6-nitrohex-2-enoate?
tert-butyl (E)-6-nitrohex-2-enoate has a molecular weight of 215.25 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-6-nitrohex-2-enoate is sourced from PubChem (CID 102319792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).