1-but-2-en-2-ylcyclohexane-1,4-dicarboxylic acid

C12H18O4 — CID 70545797

IUPAC1-but-2-en-2-ylcyclohexane-1,4-dicarboxylic acid
SMILESCC=C(C)C1(C(=O)O)CCC(C(=O)O)CC1
InChIInChI=1S/C12H18O4/c1-3-8(2)12(11(15)16)6-4-9(5-7-12)10(13)14/h3,9H,4-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFCGJEBBCBFWSTD-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.30
Rot. Bonds3

About 1-but-2-en-2-ylcyclohexane-1,4-dicarboxylic acid

1-but-2-en-2-ylcyclohexane-1,4-dicarboxylic acid (PubChem CID 70545797) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-but-2-en-2-ylcyclohexane-1,4-dicarboxylic acid.

Molecular Properties

Compound Name1-but-2-en-2-ylcyclohexane-1,4-dicarboxylic acid
PubChem CID70545797
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1-but-2-en-2-ylcyclohexane-1,4-dicarboxylic acid
SMILESCC=C(C)C1(C(=O)O)CCC(C(=O)O)CC1
InChIInChI=1S/C12H18O4/c1-3-8(2)12(11(15)16)6-4-9(5-7-12)10(13)14/h3,9H,4-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFCGJEBBCBFWSTD-UHFFFAOYSA-N
XLogP2.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-en-2-ylcyclohexane-1,4-dicarboxylic acid?
The IUPAC name of 1-but-2-en-2-ylcyclohexane-1,4-dicarboxylic acid (CID 70545797) is 1-but-2-en-2-ylcyclohexane-1,4-dicarboxylic acid.
What is the SMILES notation for 1-but-2-en-2-ylcyclohexane-1,4-dicarboxylic acid?
The canonical SMILES for 1-but-2-en-2-ylcyclohexane-1,4-dicarboxylic acid is CC=C(C)C1(C(=O)O)CCC(C(=O)O)CC1.
What is the InChIKey of 1-but-2-en-2-ylcyclohexane-1,4-dicarboxylic acid?
The InChIKey is FCGJEBBCBFWSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-8(2)12(11(15)16)6-4-9(5-7-12)10(13)14/h3,9H,4-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 1-but-2-en-2-ylcyclohexane-1,4-dicarboxylic acid?
1-but-2-en-2-ylcyclohexane-1,4-dicarboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-en-2-ylcyclohexane-1,4-dicarboxylic acid is sourced from PubChem (CID 70545797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).