4-(2-methylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylic acid

C12H18O3 — CID 146565108

IUPAC4-(2-methylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC(C)C(=O)C12CCC(C(=O)O)(CC1)C2
InChIInChI=1S/C12H18O3/c1-8(2)9(13)11-3-5-12(7-11,6-4-11)10(14)15/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyWUDFJHQCDKANFR-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.25
Rot. Bonds3

About 4-(2-methylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylic acid

4-(2-methylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 146565108) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-(2-methylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID146565108
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-(2-methylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC(C)C(=O)C12CCC(C(=O)O)(CC1)C2
InChIInChI=1S/C12H18O3/c1-8(2)9(13)11-3-5-12(7-11,6-4-11)10(14)15/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyWUDFJHQCDKANFR-UHFFFAOYSA-N
XLogP2.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of 4-(2-methylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylic acid (CID 146565108) is 4-(2-methylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for 4-(2-methylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylic acid is CC(C)C(=O)C12CCC(C(=O)O)(CC1)C2.
What is the InChIKey of 4-(2-methylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is WUDFJHQCDKANFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(2)9(13)11-3-5-12(7-11,6-4-11)10(14)15/h8H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-methylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylic acid?
4-(2-methylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 210.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 146565108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).