ethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate

C12H19NO4 — CID 12673950

IUPACethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate
SMILESCCOC(=O)CCC(C1=CCCCC1)[N+](=O)[O-]
InChIInChI=1S/C12H19NO4/c1-2-17-12(14)9-8-11(13(15)16)10-6-4-3-5-7-10/h6,11H,2-5,7-9H2,1H3
InChIKeyDQBJJZODTDASHV-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.48
Rot. Bonds6

About ethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate

ethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate (PubChem CID 12673950) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate
PubChem CID12673950
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate
SMILESCCOC(=O)CCC(C1=CCCCC1)[N+](=O)[O-]
InChIInChI=1S/C12H19NO4/c1-2-17-12(14)9-8-11(13(15)16)10-6-4-3-5-7-10/h6,11H,2-5,7-9H2,1H3
InChIKeyDQBJJZODTDASHV-UHFFFAOYSA-N
XLogP2.48
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.48
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 ethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate?
The IUPAC name of ethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate (CID 12673950) is ethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate.
What is the SMILES notation for ethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate?
The canonical SMILES for ethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate is CCOC(=O)CCC(C1=CCCCC1)[N+](=O)[O-].
What is the InChIKey of ethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate?
The InChIKey is DQBJJZODTDASHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-17-12(14)9-8-11(13(15)16)10-6-4-3-5-7-10/h6,11H,2-5,7-9H2,1H3.
What are the key properties of ethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate?
ethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate has a molecular weight of 241.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate is sourced from PubChem (CID 12673950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).