methyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate

C17H27NO5 — CID 101104227

IUPACmethyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate
SMILESCOC(=O)CCCCCCCCC1([N+](=O)[O-])CCC=C(C=O)C1
InChIInChI=1S/C17H27NO5/c1-23-16(20)10-6-4-2-3-5-7-11-17(18(21)22)12-8-9-15(13-17)14-19/h9,14H,2-8,10-13H2,1H3
InChIKeyLIDLOTPREORLDJ-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.60
Rot. Bonds11

About methyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate

methyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate (PubChem CID 101104227) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate.

Molecular Properties

Compound Namemethyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate
PubChem CID101104227
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Namemethyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate
SMILESCOC(=O)CCCCCCCCC1([N+](=O)[O-])CCC=C(C=O)C1
InChIInChI=1S/C17H27NO5/c1-23-16(20)10-6-4-2-3-5-7-11-17(18(21)22)12-8-9-15(13-17)14-19/h9,14H,2-8,10-13H2,1H3
InChIKeyLIDLOTPREORLDJ-UHFFFAOYSA-N
XLogP3.60
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.60
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
Methyl 7-(2-butyl-5-oxocyclopenten-1-yl)-6-methyl-6-nitroheptanoate
CID 101649936
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 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
Methyl 4-nitro-4-[6-(3-oxopropyl)cyclohexen-1-yl]butanoate
CID 101747682

Frequently Asked Questions

What is the IUPAC name of methyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate?
The IUPAC name of methyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate (CID 101104227) is methyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate.
What is the SMILES notation for methyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate?
The canonical SMILES for methyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate is COC(=O)CCCCCCCCC1([N+](=O)[O-])CCC=C(C=O)C1.
What is the InChIKey of methyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate?
The InChIKey is LIDLOTPREORLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-23-16(20)10-6-4-2-3-5-7-11-17(18(21)22)12-8-9-15(13-17)14-19/h9,14H,2-8,10-13H2,1H3.
What are the key properties of methyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate?
methyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate has a molecular weight of 325.41 g/mol, XLogP of 3.60, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate is sourced from PubChem (CID 101104227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).