methyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate

C14H21NO5 — CID 101104226

IUPACmethyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate
SMILESCOC(=O)CCCCCC1([N+](=O)[O-])CCC=C(C=O)C1
InChIInChI=1S/C14H21NO5/c1-20-13(17)7-3-2-4-8-14(15(18)19)9-5-6-12(10-14)11-16/h6,11H,2-5,7-10H2,1H3
InChIKeyVFQGMOQYULZZSP-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.43
Rot. Bonds8

About methyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate

methyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate (PubChem CID 101104226) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is methyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate
PubChem CID101104226
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Namemethyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate
SMILESCOC(=O)CCCCCC1([N+](=O)[O-])CCC=C(C=O)C1
InChIInChI=1S/C14H21NO5/c1-20-13(17)7-3-2-4-8-14(15(18)19)9-5-6-12(10-14)11-16/h6,11H,2-5,7-10H2,1H3
InChIKeyVFQGMOQYULZZSP-UHFFFAOYSA-N
XLogP2.43
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.43
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

4,4-dinitrocyclohexa-1,5-dien-1-ol;methyl octadecanoate
CID 175343909
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 8-nitrooctanoate
CID 13411627
methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate
CID 71567742
methyl (Z)-6-nitrooct-6-enoate
CID 6433079
methyl (E)-10-oxodec-8-enoate
CID 5362752
methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042
dimethyl 6,7-dioxododecanedioate
CID 71343651
methyl 13-oxotridecanoate
CID 10331995
methyl 7,8-dioxooctanoate
CID 155039399

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate?
The IUPAC name of methyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate (CID 101104226) is methyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate.
What is the SMILES notation for methyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate?
The canonical SMILES for methyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate is COC(=O)CCCCCC1([N+](=O)[O-])CCC=C(C=O)C1.
What is the InChIKey of methyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate?
The InChIKey is VFQGMOQYULZZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-20-13(17)7-3-2-4-8-14(15(18)19)9-5-6-12(10-14)11-16/h6,11H,2-5,7-10H2,1H3.
What are the key properties of methyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate?
methyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate has a molecular weight of 283.32 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate is sourced from PubChem (CID 101104226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).