3-methylbicyclo[4.1.0]heptane-3-carboxylic acid

C9H14O2 — CID 59761129

IUPAC3-methylbicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC1(C(=O)O)CCC2CC2C1
InChIInChI=1S/C9H14O2/c1-9(8(10)11)3-2-6-4-7(6)5-9/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyRHEHGQGFFDXBJN-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.90
Rot. Bonds1

About 3-methylbicyclo[4.1.0]heptane-3-carboxylic acid

3-methylbicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 59761129) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-methylbicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name3-methylbicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID59761129
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-methylbicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC1(C(=O)O)CCC2CC2C1
InChIInChI=1S/C9H14O2/c1-9(8(10)11)3-2-6-4-7(6)5-9/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyRHEHGQGFFDXBJN-UHFFFAOYSA-N
XLogP1.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methylbicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 3-methylbicyclo[4.1.0]heptane-3-carboxylic acid (CID 59761129) is 3-methylbicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 3-methylbicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 3-methylbicyclo[4.1.0]heptane-3-carboxylic acid is CC1(C(=O)O)CCC2CC2C1.
What is the InChIKey of 3-methylbicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is RHEHGQGFFDXBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(8(10)11)3-2-6-4-7(6)5-9/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 3-methylbicyclo[4.1.0]heptane-3-carboxylic acid?
3-methylbicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 154.21 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 59761129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).