5-but-3-en-2-yl-4-ethyl-3,4-dimethyl-3-(nitromethyl)-5-propan-2-yl-1-propylcyclopentene

C20H35NO2 — CID 163458847

IUPAC5-but-3-en-2-yl-4-ethyl-3,4-dimethyl-3-(nitromethyl)-5-propan-2-yl-1-propylcyclopentene
SMILESC=CC(C)C1(C(C)C)C(CCC)=CC(C)(C[N+](=O)[O-])C1(C)CC
InChIInChI=1S/C20H35NO2/c1-9-12-17-13-18(7,14-21(22)23)19(8,11-3)20(17,15(4)5)16(6)10-2/h10,13,15-16H,2,9,11-12,14H2,1,3-8H3
InChIKeyBMVDBFYEAPXAKZ-UHFFFAOYSA-N
MW321.51 g/mol
LogP5.89
Rot. Bonds8

About 5-but-3-en-2-yl-4-ethyl-3,4-dimethyl-3-(nitromethyl)-5-propan-2-yl-1-propylcyclopentene

5-but-3-en-2-yl-4-ethyl-3,4-dimethyl-3-(nitromethyl)-5-propan-2-yl-1-propylcyclopentene (PubChem CID 163458847) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 5-but-3-en-2-yl-4-ethyl-3,4-dimethyl-3-(nitromethyl)-5-propan-2-yl-1-propylcyclopentene.

Molecular Properties

Compound Name5-but-3-en-2-yl-4-ethyl-3,4-dimethyl-3-(nitromethyl)-5-propan-2-yl-1-propylcyclopentene
PubChem CID163458847
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Name5-but-3-en-2-yl-4-ethyl-3,4-dimethyl-3-(nitromethyl)-5-propan-2-yl-1-propylcyclopentene
SMILESC=CC(C)C1(C(C)C)C(CCC)=CC(C)(C[N+](=O)[O-])C1(C)CC
InChIInChI=1S/C20H35NO2/c1-9-12-17-13-18(7,14-21(22)23)19(8,11-3)20(17,15(4)5)16(6)10-2/h10,13,15-16H,2,9,11-12,14H2,1,3-8H3
InChIKeyBMVDBFYEAPXAKZ-UHFFFAOYSA-N
XLogP5.89
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-but-3-en-2-yl-4-ethyl-3,4-dimethyl-3-(nitromethyl)-5-propan-2-yl-1-propylcyclopentene?
The IUPAC name of 5-but-3-en-2-yl-4-ethyl-3,4-dimethyl-3-(nitromethyl)-5-propan-2-yl-1-propylcyclopentene (CID 163458847) is 5-but-3-en-2-yl-4-ethyl-3,4-dimethyl-3-(nitromethyl)-5-propan-2-yl-1-propylcyclopentene.
What is the SMILES notation for 5-but-3-en-2-yl-4-ethyl-3,4-dimethyl-3-(nitromethyl)-5-propan-2-yl-1-propylcyclopentene?
The canonical SMILES for 5-but-3-en-2-yl-4-ethyl-3,4-dimethyl-3-(nitromethyl)-5-propan-2-yl-1-propylcyclopentene is C=CC(C)C1(C(C)C)C(CCC)=CC(C)(C[N+](=O)[O-])C1(C)CC.
What is the InChIKey of 5-but-3-en-2-yl-4-ethyl-3,4-dimethyl-3-(nitromethyl)-5-propan-2-yl-1-propylcyclopentene?
The InChIKey is BMVDBFYEAPXAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2/c1-9-12-17-13-18(7,14-21(22)23)19(8,11-3)20(17,15(4)5)16(6)10-2/h10,13,15-16H,2,9,11-12,14H2,1,3-8H3.
What are the key properties of 5-but-3-en-2-yl-4-ethyl-3,4-dimethyl-3-(nitromethyl)-5-propan-2-yl-1-propylcyclopentene?
5-but-3-en-2-yl-4-ethyl-3,4-dimethyl-3-(nitromethyl)-5-propan-2-yl-1-propylcyclopentene has a molecular weight of 321.51 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-en-2-yl-4-ethyl-3,4-dimethyl-3-(nitromethyl)-5-propan-2-yl-1-propylcyclopentene is sourced from PubChem (CID 163458847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).