3,3-dimethyl-2-[6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid

C14H21NO4 — CID 66696958

IUPAC3,3-dimethyl-2-[6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)C1(C[N+](=O)[O-])CC2CC=CC21
InChIInChI=1S/C14H21NO4/c1-13(2,3)11(12(16)17)14(8-15(18)19)7-9-5-4-6-10(9)14/h4,6,9-11H,5,7-8H2,1-3H3,(H,16,17)
InChIKeyXQKCBVUGDSCSEV-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.59
Rot. Bonds4

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

3,3-dimethyl-2-[6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid (PubChem CID 66696958) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3,3-dimethyl-2-[6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
PubChem CID66696958
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3,3-dimethyl-2-[6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)C1(C[N+](=O)[O-])CC2CC=CC21
InChIInChI=1S/C14H21NO4/c1-13(2,3)11(12(16)17)14(8-15(18)19)7-9-5-4-6-10(9)14/h4,6,9-11H,5,7-8H2,1-3H3,(H,16,17)
InChIKeyXQKCBVUGDSCSEV-UHFFFAOYSA-N
XLogP2.59
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.59
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 3,3-dimethyl-2-[6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid (CID 66696958) is 3,3-dimethyl-2-[6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid is CC(C)(C)C(C(=O)O)C1(C[N+](=O)[O-])CC2CC=CC21.
What is the InChIKey of 3,3-dimethyl-2-[6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
The InChIKey is XQKCBVUGDSCSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-13(2,3)11(12(16)17)14(8-15(18)19)7-9-5-4-6-10(9)14/h4,6,9-11H,5,7-8H2,1-3H3,(H,16,17).
What are the key properties of 3,3-dimethyl-2-[6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
3,3-dimethyl-2-[6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid is sourced from PubChem (CID 66696958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).