2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid

C16H25NO4 — CID 66696944

IUPAC2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
SMILESCCC1=CC2C(C1)CC2(C[N+](=O)[O-])C(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H25NO4/c1-5-10-6-11-8-16(9-17(20)21,12(11)7-10)13(14(18)19)15(2,3)4/h7,11-13H,5-6,8-9H2,1-4H3,(H,18,19)
InChIKeyHFZOSIGGEUSIFI-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.37
Rot. Bonds5

About 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid

2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid (PubChem CID 66696944) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
PubChem CID66696944
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
SMILESCCC1=CC2C(C1)CC2(C[N+](=O)[O-])C(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H25NO4/c1-5-10-6-11-8-16(9-17(20)21,12(11)7-10)13(14(18)19)15(2,3)4/h7,11-13H,5-6,8-9H2,1-4H3,(H,18,19)
InChIKeyHFZOSIGGEUSIFI-UHFFFAOYSA-N
XLogP3.37
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid (CID 66696944) is 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid is CCC1=CC2C(C1)CC2(C[N+](=O)[O-])C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The InChIKey is HFZOSIGGEUSIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-10-6-11-8-16(9-17(20)21,12(11)7-10)13(14(18)19)15(2,3)4/h7,11-13H,5-6,8-9H2,1-4H3,(H,18,19).
What are the key properties of 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid has a molecular weight of 295.38 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66696944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).