(1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid

C10H14O2 — CID 71367079

IUPAC(1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid
SMILESCC1(C)[C@@H]2CC(C(=O)O)=CC[C@@H]21
InChIInChI=1S/C10H14O2/c1-10(2)7-4-3-6(9(11)12)5-8(7)10/h3,7-8H,4-5H2,1-2H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyCKSIWMCJGLFKSZ-JGVFFNPUSA-N
MW166.22 g/mol
LogP2.06
Rot. Bonds1

About (1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid

(1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid (PubChem CID 71367079) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid
PubChem CID71367079
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid
SMILESCC1(C)[C@@H]2CC(C(=O)O)=CC[C@@H]21
InChIInChI=1S/C10H14O2/c1-10(2)7-4-3-6(9(11)12)5-8(7)10/h3,7-8H,4-5H2,1-2H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyCKSIWMCJGLFKSZ-JGVFFNPUSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid?
The IUPAC name of (1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid (CID 71367079) is (1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid.
What is the SMILES notation for (1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid?
The canonical SMILES for (1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid is CC1(C)[C@@H]2CC(C(=O)O)=CC[C@@H]21.
What is the InChIKey of (1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid?
The InChIKey is CKSIWMCJGLFKSZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H14O2/c1-10(2)7-4-3-6(9(11)12)5-8(7)10/h3,7-8H,4-5H2,1-2H3,(H,11,12)/t7-,8+/m0/s1.
What are the key properties of (1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid?
(1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid has a molecular weight of 166.22 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid is sourced from PubChem (CID 71367079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).