tert-butyl (E,4S)-4-(nitromethyl)hept-2-enoate

C12H21NO4 — CID 131868704

IUPACtert-butyl (E,4S)-4-(nitromethyl)hept-2-enoate
SMILESCCC[C@@H](/C=C/C(=O)OC(C)(C)C)C[N+](=O)[O-]
InChIInChI=1S/C12H21NO4/c1-5-6-10(9-13(15)16)7-8-11(14)17-12(2,3)4/h7-8,10H,5-6,9H2,1-4H3/b8-7+/t10-/m0/s1
InChIKeyKZGFHVNGWLLQOI-JARNTUPDSA-N
MW243.30 g/mol
LogP2.58
Rot. Bonds6

About tert-butyl (E,4S)-4-(nitromethyl)hept-2-enoate

tert-butyl (E,4S)-4-(nitromethyl)hept-2-enoate (PubChem CID 131868704) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl (E,4S)-4-(nitromethyl)hept-2-enoate.

Molecular Properties

Compound Nametert-butyl (E,4S)-4-(nitromethyl)hept-2-enoate
PubChem CID131868704
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl (E,4S)-4-(nitromethyl)hept-2-enoate
SMILESCCC[C@@H](/C=C/C(=O)OC(C)(C)C)C[N+](=O)[O-]
InChIInChI=1S/C12H21NO4/c1-5-6-10(9-13(15)16)7-8-11(14)17-12(2,3)4/h7-8,10H,5-6,9H2,1-4H3/b8-7+/t10-/m0/s1
InChIKeyKZGFHVNGWLLQOI-JARNTUPDSA-N
XLogP2.58
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

ethyl (E)-7-nitrohept-2-enoate
CID 90135470
tert-butyl (2E,7E)-8-nitroocta-2,7-dienoate
CID 11402220
ethyl (E)-8-nitrooct-2-enoate
CID 44549169
tert-butyl (E)-7-nitrohept-2-enoate
CID 102319780
ethyl (Z)-8-nitrooct-2-enoate
CID 134838470
Ethyl 7-nitrohept-2-enoate
CID 123297317
tert-butyl (E)-6-methyl-6-nitrohept-2-enoate
CID 156257898
tert-butyl (E)-5-methyl-5-nitrohex-2-enoate
CID 156257924
methyl (E)-7-nitrohept-2-enoate
CID 102319782
tert-butyl (E)-6-nitrohex-2-enoate
CID 102319792
methyl (E,4S)-4-(nitromethyl)hept-2-enoate
CID 102419076
ethyl (E)-5,5-dimethyl-8-nitrooct-2-enoate
CID 121011700

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,4S)-4-(nitromethyl)hept-2-enoate?
The IUPAC name of tert-butyl (E,4S)-4-(nitromethyl)hept-2-enoate (CID 131868704) is tert-butyl (E,4S)-4-(nitromethyl)hept-2-enoate.
What is the SMILES notation for tert-butyl (E,4S)-4-(nitromethyl)hept-2-enoate?
The canonical SMILES for tert-butyl (E,4S)-4-(nitromethyl)hept-2-enoate is CCC[C@@H](/C=C/C(=O)OC(C)(C)C)C[N+](=O)[O-].
What is the InChIKey of tert-butyl (E,4S)-4-(nitromethyl)hept-2-enoate?
The InChIKey is KZGFHVNGWLLQOI-JARNTUPDSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-6-10(9-13(15)16)7-8-11(14)17-12(2,3)4/h7-8,10H,5-6,9H2,1-4H3/b8-7+/t10-/m0/s1.
What are the key properties of tert-butyl (E,4S)-4-(nitromethyl)hept-2-enoate?
tert-butyl (E,4S)-4-(nitromethyl)hept-2-enoate has a molecular weight of 243.30 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,4S)-4-(nitromethyl)hept-2-enoate is sourced from PubChem (CID 131868704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).