5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H20O4 — CID 70926775

IUPAC5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1=CC2CC1C(C(=O)OCC(C)C)C2C(=O)O
InChIInChI=1S/C14H20O4/c1-7(2)6-18-14(17)12-10-5-9(4-8(10)3)11(12)13(15)16/h4,7,9-12H,5-6H2,1-3H3,(H,15,16)
InChIKeyXMSZPCPXXMZVCF-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.10
Rot. Bonds4

About 5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 70926775) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID70926775
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1=CC2CC1C(C(=O)OCC(C)C)C2C(=O)O
InChIInChI=1S/C14H20O4/c1-7(2)6-18-14(17)12-10-5-9(4-8(10)3)11(12)13(15)16/h4,7,9-12H,5-6H2,1-3H3,(H,15,16)
InChIKeyXMSZPCPXXMZVCF-UHFFFAOYSA-N
XLogP2.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 70926775) is 5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC1=CC2CC1C(C(=O)OCC(C)C)C2C(=O)O.
What is the InChIKey of 5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is XMSZPCPXXMZVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-7(2)6-18-14(17)12-10-5-9(4-8(10)3)11(12)13(15)16/h4,7,9-12H,5-6H2,1-3H3,(H,15,16).
What are the key properties of 5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 70926775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).