methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)-4-methylpentanoate

C14H21NO5 — CID 101104225

IUPACmethyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)-4-methylpentanoate
SMILESCOC(=O)CCC(C)CC1([N+](=O)[O-])CCC=C(C=O)C1
InChIInChI=1S/C14H21NO5/c1-11(5-6-13(17)20-2)8-14(15(18)19)7-3-4-12(9-14)10-16/h4,10-11H,3,5-9H2,1-2H3
InChIKeyZUDDYWYBJADWMA-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.29
Rot. Bonds7

About methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)-4-methylpentanoate

methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)-4-methylpentanoate (PubChem CID 101104225) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)-4-methylpentanoate
PubChem CID101104225
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Namemethyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)-4-methylpentanoate
SMILESCOC(=O)CCC(C)CC1([N+](=O)[O-])CCC=C(C=O)C1
InChIInChI=1S/C14H21NO5/c1-11(5-6-13(17)20-2)8-14(15(18)19)7-3-4-12(9-14)10-16/h4,10-11H,3,5-9H2,1-2H3
InChIKeyZUDDYWYBJADWMA-UHFFFAOYSA-N
XLogP2.29
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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
Methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate
CID 11380186
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-(4-methylcyclohexen-1-yl)-4-nitrobutanoate
CID 56945359
Methyl 4-(3-formyl-1-nitrocyclohex-3-en-1-yl)butanoate
CID 101104223
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)-4-methylpentanoate?
The IUPAC name of methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)-4-methylpentanoate (CID 101104225) is methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)-4-methylpentanoate.
What is the SMILES notation for methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)-4-methylpentanoate?
The canonical SMILES for methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)-4-methylpentanoate is COC(=O)CCC(C)CC1([N+](=O)[O-])CCC=C(C=O)C1.
What is the InChIKey of methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)-4-methylpentanoate?
The InChIKey is ZUDDYWYBJADWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-11(5-6-13(17)20-2)8-14(15(18)19)7-3-4-12(9-14)10-16/h4,10-11H,3,5-9H2,1-2H3.
What are the key properties of methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)-4-methylpentanoate?
methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)-4-methylpentanoate has a molecular weight of 283.32 g/mol, XLogP of 2.29, 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)-4-methylpentanoate is sourced from PubChem (CID 101104225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).