methyl 14-(3-formyl-1-nitrocyclohex-3-en-1-yl)tetradecanoate

C22H37NO5 — CID 101104229

IUPACmethyl 14-(3-formyl-1-nitrocyclohex-3-en-1-yl)tetradecanoate
SMILESCOC(=O)CCCCCCCCCCCCCC1([N+](=O)[O-])CCC=C(C=O)C1
InChIInChI=1S/C22H37NO5/c1-28-21(25)15-11-9-7-5-3-2-4-6-8-10-12-16-22(23(26)27)17-13-14-20(18-22)19-24/h14,19H,2-13,15-18H2,1H3
InChIKeyAAUNAFGCQVYXNH-UHFFFAOYSA-N
MW395.54 g/mol
LogP5.56
Rot. Bonds16

About methyl 14-(3-formyl-1-nitrocyclohex-3-en-1-yl)tetradecanoate

methyl 14-(3-formyl-1-nitrocyclohex-3-en-1-yl)tetradecanoate (PubChem CID 101104229) has the molecular formula C22H37NO5 and a molecular weight of 395.54 g/mol. Its IUPAC name is methyl 14-(3-formyl-1-nitrocyclohex-3-en-1-yl)tetradecanoate.

Molecular Properties

Compound Namemethyl 14-(3-formyl-1-nitrocyclohex-3-en-1-yl)tetradecanoate
PubChem CID101104229
Molecular FormulaC22H37NO5
Molecular Weight395.54 g/mol
Exact Mass395.27
IUPAC Namemethyl 14-(3-formyl-1-nitrocyclohex-3-en-1-yl)tetradecanoate
SMILESCOC(=O)CCCCCCCCCCCCCC1([N+](=O)[O-])CCC=C(C=O)C1
InChIInChI=1S/C22H37NO5/c1-28-21(25)15-11-9-7-5-3-2-4-6-8-10-12-16-22(23(26)27)17-13-14-20(18-22)19-24/h14,19H,2-13,15-18H2,1H3
InChIKeyAAUNAFGCQVYXNH-UHFFFAOYSA-N
XLogP5.56
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.56
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'}

Analyze methyl 14-(3-formyl-1-nitrocyclohex-3-en-1-yl)tetradecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 7-(2-butyl-5-oxocyclopenten-1-yl)-6-methyl-6-nitroheptanoate
CID 101649936
dimethyl 4-nitro-4-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]heptanedioate
CID 87972166
Dimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate
CID 91548613
1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate
CID 11244746
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 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

Frequently Asked Questions

What is the IUPAC name of methyl 14-(3-formyl-1-nitrocyclohex-3-en-1-yl)tetradecanoate?
The IUPAC name of methyl 14-(3-formyl-1-nitrocyclohex-3-en-1-yl)tetradecanoate (CID 101104229) is methyl 14-(3-formyl-1-nitrocyclohex-3-en-1-yl)tetradecanoate.
What is the SMILES notation for methyl 14-(3-formyl-1-nitrocyclohex-3-en-1-yl)tetradecanoate?
The canonical SMILES for methyl 14-(3-formyl-1-nitrocyclohex-3-en-1-yl)tetradecanoate is COC(=O)CCCCCCCCCCCCCC1([N+](=O)[O-])CCC=C(C=O)C1.
What is the InChIKey of methyl 14-(3-formyl-1-nitrocyclohex-3-en-1-yl)tetradecanoate?
The InChIKey is AAUNAFGCQVYXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO5/c1-28-21(25)15-11-9-7-5-3-2-4-6-8-10-12-16-22(23(26)27)17-13-14-20(18-22)19-24/h14,19H,2-13,15-18H2,1H3.
What are the key properties of methyl 14-(3-formyl-1-nitrocyclohex-3-en-1-yl)tetradecanoate?
methyl 14-(3-formyl-1-nitrocyclohex-3-en-1-yl)tetradecanoate has a molecular weight of 395.54 g/mol, XLogP of 5.56, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-(3-formyl-1-nitrocyclohex-3-en-1-yl)tetradecanoate is sourced from PubChem (CID 101104229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).