methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate

C13H19NO5 — CID 11380186

IUPACmethyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate
SMILESCOC(=O)CCCCC1([N+](=O)[O-])CCC=C(C=O)C1
InChIInChI=1S/C13H19NO5/c1-19-12(16)6-2-3-7-13(14(17)18)8-4-5-11(9-13)10-15/h5,10H,2-4,6-9H2,1H3
InChIKeyLZQLSWQZEYPRJN-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.04
Rot. Bonds7

About methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate

methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate (PubChem CID 11380186) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate
PubChem CID11380186
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Namemethyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate
SMILESCOC(=O)CCCCC1([N+](=O)[O-])CCC=C(C=O)C1
InChIInChI=1S/C13H19NO5/c1-19-12(16)6-2-3-7-13(14(17)18)8-4-5-11(9-13)10-15/h5,10H,2-4,6-9H2,1H3
InChIKeyLZQLSWQZEYPRJN-UHFFFAOYSA-N
XLogP2.04
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

Methyl 4-(cyclohexen-1-yl)-4-nitropentanoate
CID 13721655
Dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate
CID 14872127
1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate
CID 11244746
Methyl 4-[(3-formyl-1-nitrocyclohex-3-en-1-yl)methyl]-5,5-dimethylhexanoate
CID 11738875
methyl 3-[(1R,6S)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate
CID 15537071
methyl 3-[(1S,6R)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate
CID 15537072
Methyl 4-(3-formyl-1-nitrocyclohex-3-en-1-yl)butanoate
CID 101104223
Methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)-4-methylpentanoate
CID 101104225
Methyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate
CID 101104226
Methyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate
CID 101104227
Methyl 10-(3-formyl-1-nitrocyclohex-3-en-1-yl)decanoate
CID 101104228
Methyl 14-(3-formyl-1-nitrocyclohex-3-en-1-yl)tetradecanoate
CID 101104229

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate?
The IUPAC name of methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate (CID 11380186) is methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate.
What is the SMILES notation for methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate?
The canonical SMILES for methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate is COC(=O)CCCCC1([N+](=O)[O-])CCC=C(C=O)C1.
What is the InChIKey of methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate?
The InChIKey is LZQLSWQZEYPRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-19-12(16)6-2-3-7-13(14(17)18)8-4-5-11(9-13)10-15/h5,10H,2-4,6-9H2,1H3.
What are the key properties of methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate?
methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate has a molecular weight of 269.30 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate is sourced from PubChem (CID 11380186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).