butyl 2,4-dimethyl-2-nitropent-4-enoate

C11H19NO4 — CID 14066597

IUPACbutyl 2,4-dimethyl-2-nitropent-4-enoate
SMILESC=C(C)CC(C)(C(=O)OCCCC)[N+](=O)[O-]
InChIInChI=1S/C11H19NO4/c1-5-6-7-16-10(13)11(4,12(14)15)8-9(2)3/h2,5-8H2,1,3-4H3
InChIKeyINZLXJRHJLYRAG-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.33
Rot. Bonds7

About butyl 2,4-dimethyl-2-nitropent-4-enoate

butyl 2,4-dimethyl-2-nitropent-4-enoate (PubChem CID 14066597) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is butyl 2,4-dimethyl-2-nitropent-4-enoate.

Molecular Properties

Compound Namebutyl 2,4-dimethyl-2-nitropent-4-enoate
PubChem CID14066597
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namebutyl 2,4-dimethyl-2-nitropent-4-enoate
SMILESC=C(C)CC(C)(C(=O)OCCCC)[N+](=O)[O-]
InChIInChI=1S/C11H19NO4/c1-5-6-7-16-10(13)11(4,12(14)15)8-9(2)3/h2,5-8H2,1,3-4H3
InChIKeyINZLXJRHJLYRAG-UHFFFAOYSA-N
XLogP2.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-nitro-2-prop-2-enylpent-4-enoate
CID 10899955
Ethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate
CID 163851829
ethyl (2R)-2-methyl-2-nitropent-4-enoate
CID 10702731
Ethyl 4-methyl-2-(2-methylprop-2-enyl)-2-nitropent-4-enoate
CID 11368475
Ethyl 4-methyl-2-nitropent-4-enoate
CID 13331830

Frequently Asked Questions

What is the IUPAC name of butyl 2,4-dimethyl-2-nitropent-4-enoate?
The IUPAC name of butyl 2,4-dimethyl-2-nitropent-4-enoate (CID 14066597) is butyl 2,4-dimethyl-2-nitropent-4-enoate.
What is the SMILES notation for butyl 2,4-dimethyl-2-nitropent-4-enoate?
The canonical SMILES for butyl 2,4-dimethyl-2-nitropent-4-enoate is C=C(C)CC(C)(C(=O)OCCCC)[N+](=O)[O-].
What is the InChIKey of butyl 2,4-dimethyl-2-nitropent-4-enoate?
The InChIKey is INZLXJRHJLYRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-6-7-16-10(13)11(4,12(14)15)8-9(2)3/h2,5-8H2,1,3-4H3.
What are the key properties of butyl 2,4-dimethyl-2-nitropent-4-enoate?
butyl 2,4-dimethyl-2-nitropent-4-enoate has a molecular weight of 229.28 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,4-dimethyl-2-nitropent-4-enoate is sourced from PubChem (CID 14066597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).