1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid

C14H20O4 — CID 14244006

IUPAC1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
SMILESCC(C)C12C=CC(C)(CC1)C(C(=O)O)C2C(=O)O
InChIInChI=1S/C14H20O4/c1-8(2)14-6-4-13(3,5-7-14)9(11(15)16)10(14)12(17)18/h4,6,8-10H,5,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyNUSINLKEHOLCPD-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.40
Rot. Bonds3

About 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid

1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid (PubChem CID 14244006) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
PubChem CID14244006
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
SMILESCC(C)C12C=CC(C)(CC1)C(C(=O)O)C2C(=O)O
InChIInChI=1S/C14H20O4/c1-8(2)14-6-4-13(3,5-7-14)9(11(15)16)10(14)12(17)18/h4,6,8-10H,5,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyNUSINLKEHOLCPD-UHFFFAOYSA-N
XLogP2.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.40
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-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid?
The IUPAC name of 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid (CID 14244006) is 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid.
What is the SMILES notation for 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid?
The canonical SMILES for 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid is CC(C)C12C=CC(C)(CC1)C(C(=O)O)C2C(=O)O.
What is the InChIKey of 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid?
The InChIKey is NUSINLKEHOLCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-8(2)14-6-4-13(3,5-7-14)9(11(15)16)10(14)12(17)18/h4,6,8-10H,5,7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid?
1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 14244006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).