methyl 10-(3-formyl-1-nitrocyclohex-3-en-1-yl)decanoate

C18H29NO5 — CID 101104228

IUPACmethyl 10-(3-formyl-1-nitrocyclohex-3-en-1-yl)decanoate
SMILESCOC(=O)CCCCCCCCCC1([N+](=O)[O-])CCC=C(C=O)C1
InChIInChI=1S/C18H29NO5/c1-24-17(21)11-7-5-3-2-4-6-8-12-18(19(22)23)13-9-10-16(14-18)15-20/h10,15H,2-9,11-14H2,1H3
InChIKeySHDLUPQNBJXZIX-UHFFFAOYSA-N
MW339.43 g/mol
LogP3.99
Rot. Bonds12

About methyl 10-(3-formyl-1-nitrocyclohex-3-en-1-yl)decanoate

methyl 10-(3-formyl-1-nitrocyclohex-3-en-1-yl)decanoate (PubChem CID 101104228) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is methyl 10-(3-formyl-1-nitrocyclohex-3-en-1-yl)decanoate.

Molecular Properties

Compound Namemethyl 10-(3-formyl-1-nitrocyclohex-3-en-1-yl)decanoate
PubChem CID101104228
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Namemethyl 10-(3-formyl-1-nitrocyclohex-3-en-1-yl)decanoate
SMILESCOC(=O)CCCCCCCCCC1([N+](=O)[O-])CCC=C(C=O)C1
InChIInChI=1S/C18H29NO5/c1-24-17(21)11-7-5-3-2-4-6-8-12-18(19(22)23)13-9-10-16(14-18)15-20/h10,15H,2-9,11-14H2,1H3
InChIKeySHDLUPQNBJXZIX-UHFFFAOYSA-N
XLogP3.99
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.99
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 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate
CID 101104227
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 10-(3-formyl-1-nitrocyclohex-3-en-1-yl)decanoate?
The IUPAC name of methyl 10-(3-formyl-1-nitrocyclohex-3-en-1-yl)decanoate (CID 101104228) is methyl 10-(3-formyl-1-nitrocyclohex-3-en-1-yl)decanoate.
What is the SMILES notation for methyl 10-(3-formyl-1-nitrocyclohex-3-en-1-yl)decanoate?
The canonical SMILES for methyl 10-(3-formyl-1-nitrocyclohex-3-en-1-yl)decanoate is COC(=O)CCCCCCCCCC1([N+](=O)[O-])CCC=C(C=O)C1.
What is the InChIKey of methyl 10-(3-formyl-1-nitrocyclohex-3-en-1-yl)decanoate?
The InChIKey is SHDLUPQNBJXZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5/c1-24-17(21)11-7-5-3-2-4-6-8-12-18(19(22)23)13-9-10-16(14-18)15-20/h10,15H,2-9,11-14H2,1H3.
What are the key properties of methyl 10-(3-formyl-1-nitrocyclohex-3-en-1-yl)decanoate?
methyl 10-(3-formyl-1-nitrocyclohex-3-en-1-yl)decanoate has a molecular weight of 339.43 g/mol, XLogP of 3.99, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-(3-formyl-1-nitrocyclohex-3-en-1-yl)decanoate is sourced from PubChem (CID 101104228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).