methyl (3E)-2-cyclobutyl-3-ethenyl-5-nitrohexa-3,5-dienoate

C13H17NO4 — CID 171511200

IUPACmethyl (3E)-2-cyclobutyl-3-ethenyl-5-nitrohexa-3,5-dienoate
SMILESC=C/C(=C\C(=C)[N+](=O)[O-])C(C(=O)OC)C1CCC1
InChIInChI=1S/C13H17NO4/c1-4-10(8-9(2)14(16)17)12(13(15)18-3)11-6-5-7-11/h4,8,11-12H,1-2,5-7H2,3H3/b10-8+
InChIKeyJRTLFEYMZZVSSE-CSKARUKUSA-N
MW251.28 g/mol
LogP2.48
Rot. Bonds6

About methyl (3E)-2-cyclobutyl-3-ethenyl-5-nitrohexa-3,5-dienoate

methyl (3E)-2-cyclobutyl-3-ethenyl-5-nitrohexa-3,5-dienoate (PubChem CID 171511200) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl (3E)-2-cyclobutyl-3-ethenyl-5-nitrohexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (3E)-2-cyclobutyl-3-ethenyl-5-nitrohexa-3,5-dienoate
PubChem CID171511200
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl (3E)-2-cyclobutyl-3-ethenyl-5-nitrohexa-3,5-dienoate
SMILESC=C/C(=C\C(=C)[N+](=O)[O-])C(C(=O)OC)C1CCC1
InChIInChI=1S/C13H17NO4/c1-4-10(8-9(2)14(16)17)12(13(15)18-3)11-6-5-7-11/h4,8,11-12H,1-2,5-7H2,3H3/b10-8+
InChIKeyJRTLFEYMZZVSSE-CSKARUKUSA-N
XLogP2.48
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-cyclohexylpropanedioate
CID 2793740
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CID 103973424
dimethyl 2-[(1R,2S)-2-ethenylcyclopentyl]propanedioate
CID 14562870
(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene
CID 142873903
dimethyl 2-(4-methylcyclohexyl)propanedioate
CID 103972492
methyl 2-cyclopropyl-2-(cyclopropylamino)acetate
CID 61310174
dimethyl 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate
CID 102383216
2-nitrobuta-1,3-diene
CID 12591973
methyl 2-bromo-2-cyclodecylacetate
CID 89276662
dimethyl 2-[(2E)-2-ethylidenecyclopentyl]propanedioate
CID 12815449
4-methyl-2-nitropenta-1,3-diene
CID 143291767

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-2-cyclobutyl-3-ethenyl-5-nitrohexa-3,5-dienoate?
The IUPAC name of methyl (3E)-2-cyclobutyl-3-ethenyl-5-nitrohexa-3,5-dienoate (CID 171511200) is methyl (3E)-2-cyclobutyl-3-ethenyl-5-nitrohexa-3,5-dienoate.
What is the SMILES notation for methyl (3E)-2-cyclobutyl-3-ethenyl-5-nitrohexa-3,5-dienoate?
The canonical SMILES for methyl (3E)-2-cyclobutyl-3-ethenyl-5-nitrohexa-3,5-dienoate is C=C/C(=C\C(=C)[N+](=O)[O-])C(C(=O)OC)C1CCC1.
What is the InChIKey of methyl (3E)-2-cyclobutyl-3-ethenyl-5-nitrohexa-3,5-dienoate?
The InChIKey is JRTLFEYMZZVSSE-CSKARUKUSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-10(8-9(2)14(16)17)12(13(15)18-3)11-6-5-7-11/h4,8,11-12H,1-2,5-7H2,3H3/b10-8+.
What are the key properties of methyl (3E)-2-cyclobutyl-3-ethenyl-5-nitrohexa-3,5-dienoate?
methyl (3E)-2-cyclobutyl-3-ethenyl-5-nitrohexa-3,5-dienoate has a molecular weight of 251.28 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-2-cyclobutyl-3-ethenyl-5-nitrohexa-3,5-dienoate is sourced from PubChem (CID 171511200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).