methyl 4-(4-methylcyclohexen-1-yl)-4-nitrobutanoate

C12H19NO4 — CID 56945359

IUPACmethyl 4-(4-methylcyclohexen-1-yl)-4-nitrobutanoate
SMILESCOC(=O)CCC(C1=CCC(C)CC1)[N+](=O)[O-]
InChIInChI=1S/C12H19NO4/c1-9-3-5-10(6-4-9)11(13(15)16)7-8-12(14)17-2/h5,9,11H,3-4,6-8H2,1-2H3
InChIKeyRWPCJYUMESUHDD-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.33
Rot. Bonds5

About methyl 4-(4-methylcyclohexen-1-yl)-4-nitrobutanoate

methyl 4-(4-methylcyclohexen-1-yl)-4-nitrobutanoate (PubChem CID 56945359) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl 4-(4-methylcyclohexen-1-yl)-4-nitrobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-methylcyclohexen-1-yl)-4-nitrobutanoate
PubChem CID56945359
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl 4-(4-methylcyclohexen-1-yl)-4-nitrobutanoate
SMILESCOC(=O)CCC(C1=CCC(C)CC1)[N+](=O)[O-]
InChIInChI=1S/C12H19NO4/c1-9-3-5-10(6-4-9)11(13(15)16)7-8-12(14)17-2/h5,9,11H,3-4,6-8H2,1-2H3
InChIKeyRWPCJYUMESUHDD-UHFFFAOYSA-N
XLogP2.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylcyclohexen-1-yl)-4-nitrobutanoate?
The IUPAC name of methyl 4-(4-methylcyclohexen-1-yl)-4-nitrobutanoate (CID 56945359) is methyl 4-(4-methylcyclohexen-1-yl)-4-nitrobutanoate.
What is the SMILES notation for methyl 4-(4-methylcyclohexen-1-yl)-4-nitrobutanoate?
The canonical SMILES for methyl 4-(4-methylcyclohexen-1-yl)-4-nitrobutanoate is COC(=O)CCC(C1=CCC(C)CC1)[N+](=O)[O-].
What is the InChIKey of methyl 4-(4-methylcyclohexen-1-yl)-4-nitrobutanoate?
The InChIKey is RWPCJYUMESUHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-9-3-5-10(6-4-9)11(13(15)16)7-8-12(14)17-2/h5,9,11H,3-4,6-8H2,1-2H3.
What are the key properties of methyl 4-(4-methylcyclohexen-1-yl)-4-nitrobutanoate?
methyl 4-(4-methylcyclohexen-1-yl)-4-nitrobutanoate has a molecular weight of 241.29 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylcyclohexen-1-yl)-4-nitrobutanoate is sourced from PubChem (CID 56945359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).