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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Related Compounds

4-cyclopropyl-1-methylcyclohexane-1-carboxylic acid
CID 175206014
cis-(1S,3S)-3-hydroxy-1-methylcyclopentane-1-carboxylic acid
CID 66753163
trans-(1R,3S)-3-amino-1-methylcyclopentane-1-carboxylic acid
CID 66932920
3-amino-1-methylcyclopentane-1-carboxylic acid
CID 67230266
4-chloro-1-methylcyclohexane-1-carboxylic acid
CID 12547623
1,3-dimethylcyclohexane-1-carboxylic acid;gallane
CID 173230455
3-fluoro-1-methylcyclohexane-1-carboxylic acid
CID 84764228
3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 165386299
trans-(1S,3R)-1,3,4,4-tetramethylcyclohexane-1-carboxylic acid
CID 826083
(1R,3R,4R)-3,4-dichloro-1,4-dimethylcyclohexane-1-carboxylic acid
CID 12734798
(3-cyclopentylazetidin-1-yl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methanone
CID 128525783
2,2,3-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid
CID 86169859

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).