ethyl (E)-5,5-dimethyl-8-nitrooct-2-enoate

C12H21NO4 — CID 121011700

IUPACethyl (E)-5,5-dimethyl-8-nitrooct-2-enoate
SMILESCCOC(=O)/C=C/CC(C)(C)CCC[N+](=O)[O-]
InChIInChI=1S/C12H21NO4/c1-4-17-11(14)7-5-8-12(2,3)9-6-10-13(15)16/h5,7H,4,6,8-10H2,1-3H3/b7-5+
InChIKeyYXSWHWZYFSWJPK-FNORWQNLSA-N
MW243.30 g/mol
LogP2.58
Rot. Bonds8

About ethyl (E)-5,5-dimethyl-8-nitrooct-2-enoate

ethyl (E)-5,5-dimethyl-8-nitrooct-2-enoate (PubChem CID 121011700) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl (E)-5,5-dimethyl-8-nitrooct-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5,5-dimethyl-8-nitrooct-2-enoate
PubChem CID121011700
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl (E)-5,5-dimethyl-8-nitrooct-2-enoate
SMILESCCOC(=O)/C=C/CC(C)(C)CCC[N+](=O)[O-]
InChIInChI=1S/C12H21NO4/c1-4-17-11(14)7-5-8-12(2,3)9-6-10-13(15)16/h5,7H,4,6,8-10H2,1-3H3/b7-5+
InChIKeyYXSWHWZYFSWJPK-FNORWQNLSA-N
XLogP2.58
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5,5-dimethyl-8-nitrooct-2-enoate?
The IUPAC name of ethyl (E)-5,5-dimethyl-8-nitrooct-2-enoate (CID 121011700) is ethyl (E)-5,5-dimethyl-8-nitrooct-2-enoate.
What is the SMILES notation for ethyl (E)-5,5-dimethyl-8-nitrooct-2-enoate?
The canonical SMILES for ethyl (E)-5,5-dimethyl-8-nitrooct-2-enoate is CCOC(=O)/C=C/CC(C)(C)CCC[N+](=O)[O-].
What is the InChIKey of ethyl (E)-5,5-dimethyl-8-nitrooct-2-enoate?
The InChIKey is YXSWHWZYFSWJPK-FNORWQNLSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-17-11(14)7-5-8-12(2,3)9-6-10-13(15)16/h5,7H,4,6,8-10H2,1-3H3/b7-5+.
What are the key properties of ethyl (E)-5,5-dimethyl-8-nitrooct-2-enoate?
ethyl (E)-5,5-dimethyl-8-nitrooct-2-enoate has a molecular weight of 243.30 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5,5-dimethyl-8-nitrooct-2-enoate is sourced from PubChem (CID 121011700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).