3-butyl-1-methylcyclohex-4-ene-1,3-dicarboxylic acid;hydron;tetrafluoroborate

C13H21BF4O4 — CID 175302912

IUPAC3-butyl-1-methylcyclohex-4-ene-1,3-dicarboxylic acid;hydron;tetrafluoroborate
SMILESCCCCC1(C(=O)O)C=CCC(C)(C(=O)O)C1.F[B-](F)(F)F.[H+]
InChIInChI=1S/C13H20O4.BF4/c1-3-4-7-13(11(16)17)8-5-6-12(2,9-13)10(14)15;2-1(3,4)5/h5,8H,3-4,6-7,9H2,1-2H3,(H,14,15)(H,16,17);/q;-1/p+1
InChIKeyQDBMWVANTVIWDE-UHFFFAOYSA-O
MW328.11 g/mol
LogP4.10
Rot. Bonds5

About 3-butyl-1-methylcyclohex-4-ene-1,3-dicarboxylic acid;hydron;tetrafluoroborate

3-butyl-1-methylcyclohex-4-ene-1,3-dicarboxylic acid;hydron;tetrafluoroborate (PubChem CID 175302912) has the molecular formula C13H21BF4O4 and a molecular weight of 328.11 g/mol. Its IUPAC name is 3-butyl-1-methylcyclohex-4-ene-1,3-dicarboxylic acid;hydron;tetrafluoroborate.

Molecular Properties

Compound Name3-butyl-1-methylcyclohex-4-ene-1,3-dicarboxylic acid;hydron;tetrafluoroborate
PubChem CID175302912
Molecular FormulaC13H21BF4O4
Molecular Weight328.11 g/mol
Exact Mass328.15
IUPAC Name3-butyl-1-methylcyclohex-4-ene-1,3-dicarboxylic acid;hydron;tetrafluoroborate
SMILESCCCCC1(C(=O)O)C=CCC(C)(C(=O)O)C1.F[B-](F)(F)F.[H+]
InChIInChI=1S/C13H20O4.BF4/c1-3-4-7-13(11(16)17)8-5-6-12(2,9-13)10(14)15;2-1(3,4)5/h5,8H,3-4,6-7,9H2,1-2H3,(H,14,15)(H,16,17);/q;-1/p+1
InChIKeyQDBMWVANTVIWDE-UHFFFAOYSA-O
XLogP4.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.11
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methylcyclohex-4-ene-1,3-dicarboxylic acid;hydron;tetrafluoroborate?
The IUPAC name of 3-butyl-1-methylcyclohex-4-ene-1,3-dicarboxylic acid;hydron;tetrafluoroborate (CID 175302912) is 3-butyl-1-methylcyclohex-4-ene-1,3-dicarboxylic acid;hydron;tetrafluoroborate.
What is the SMILES notation for 3-butyl-1-methylcyclohex-4-ene-1,3-dicarboxylic acid;hydron;tetrafluoroborate?
The canonical SMILES for 3-butyl-1-methylcyclohex-4-ene-1,3-dicarboxylic acid;hydron;tetrafluoroborate is CCCCC1(C(=O)O)C=CCC(C)(C(=O)O)C1.F[B-](F)(F)F.[H+].
What is the InChIKey of 3-butyl-1-methylcyclohex-4-ene-1,3-dicarboxylic acid;hydron;tetrafluoroborate?
The InChIKey is QDBMWVANTVIWDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20O4.BF4/c1-3-4-7-13(11(16)17)8-5-6-12(2,9-13)10(14)15;2-1(3,4)5/h5,8H,3-4,6-7,9H2,1-2H3,(H,14,15)(H,16,17);/q;-1/p+1.
What are the key properties of 3-butyl-1-methylcyclohex-4-ene-1,3-dicarboxylic acid;hydron;tetrafluoroborate?
3-butyl-1-methylcyclohex-4-ene-1,3-dicarboxylic acid;hydron;tetrafluoroborate has a molecular weight of 328.11 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methylcyclohex-4-ene-1,3-dicarboxylic acid;hydron;tetrafluoroborate is sourced from PubChem (CID 175302912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).