3-butylcyclohex-2-ene-1,1-dicarboxylic acid

C12H18O4 — CID 152526490

IUPAC3-butylcyclohex-2-ene-1,1-dicarboxylic acid
SMILESCCCCC1=CC(C(=O)O)(C(=O)O)CCC1
InChIInChI=1S/C12H18O4/c1-2-3-5-9-6-4-7-12(8-9,10(13)14)11(15)16/h8H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyYIPZEXWLIZXSKT-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.44
Rot. Bonds5

About 3-butylcyclohex-2-ene-1,1-dicarboxylic acid

3-butylcyclohex-2-ene-1,1-dicarboxylic acid (PubChem CID 152526490) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-butylcyclohex-2-ene-1,1-dicarboxylic acid.

Molecular Properties

Compound Name3-butylcyclohex-2-ene-1,1-dicarboxylic acid
PubChem CID152526490
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-butylcyclohex-2-ene-1,1-dicarboxylic acid
SMILESCCCCC1=CC(C(=O)O)(C(=O)O)CCC1
InChIInChI=1S/C12H18O4/c1-2-3-5-9-6-4-7-12(8-9,10(13)14)11(15)16/h8H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyYIPZEXWLIZXSKT-UHFFFAOYSA-N
XLogP2.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butylcyclohex-2-ene-1,1-dicarboxylic acid?
The IUPAC name of 3-butylcyclohex-2-ene-1,1-dicarboxylic acid (CID 152526490) is 3-butylcyclohex-2-ene-1,1-dicarboxylic acid.
What is the SMILES notation for 3-butylcyclohex-2-ene-1,1-dicarboxylic acid?
The canonical SMILES for 3-butylcyclohex-2-ene-1,1-dicarboxylic acid is CCCCC1=CC(C(=O)O)(C(=O)O)CCC1.
What is the InChIKey of 3-butylcyclohex-2-ene-1,1-dicarboxylic acid?
The InChIKey is YIPZEXWLIZXSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-3-5-9-6-4-7-12(8-9,10(13)14)11(15)16/h8H,2-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-butylcyclohex-2-ene-1,1-dicarboxylic acid?
3-butylcyclohex-2-ene-1,1-dicarboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylcyclohex-2-ene-1,1-dicarboxylic acid is sourced from PubChem (CID 152526490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).