(1R,4R)-1,3,4,5,6-pentamethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylic acid

C12H16O2 — CID 131064946

IUPAC(1R,4R)-1,3,4,5,6-pentamethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylic acid
SMILESCC1=C(C)[C@@]2(C)C(C(=O)O)=C(C)[C@@]12C
InChIInChI=1S/C12H16O2/c1-6-7(2)12(5)9(10(13)14)8(3)11(6,12)4/h1-5H3,(H,13,14)/t11-,12+/m1/s1
InChIKeyCRGKQAYFEHRMOK-NEPJUHHUSA-N
MW192.26 g/mol
LogP2.76
Rot. Bonds1

About (1R,4R)-1,3,4,5,6-pentamethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylic acid

(1R,4R)-1,3,4,5,6-pentamethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylic acid (PubChem CID 131064946) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1R,4R)-1,3,4,5,6-pentamethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4R)-1,3,4,5,6-pentamethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylic acid
PubChem CID131064946
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1R,4R)-1,3,4,5,6-pentamethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylic acid
SMILESCC1=C(C)[C@@]2(C)C(C(=O)O)=C(C)[C@@]12C
InChIInChI=1S/C12H16O2/c1-6-7(2)12(5)9(10(13)14)8(3)11(6,12)4/h1-5H3,(H,13,14)/t11-,12+/m1/s1
InChIKeyCRGKQAYFEHRMOK-NEPJUHHUSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1R,4R)-1,3,4,5,6-pentamethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylic acid?
The IUPAC name of (1R,4R)-1,3,4,5,6-pentamethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylic acid (CID 131064946) is (1R,4R)-1,3,4,5,6-pentamethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylic acid.
What is the SMILES notation for (1R,4R)-1,3,4,5,6-pentamethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylic acid?
The canonical SMILES for (1R,4R)-1,3,4,5,6-pentamethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylic acid is CC1=C(C)[C@@]2(C)C(C(=O)O)=C(C)[C@@]12C.
What is the InChIKey of (1R,4R)-1,3,4,5,6-pentamethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylic acid?
The InChIKey is CRGKQAYFEHRMOK-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H16O2/c1-6-7(2)12(5)9(10(13)14)8(3)11(6,12)4/h1-5H3,(H,13,14)/t11-,12+/m1/s1.
What are the key properties of (1R,4R)-1,3,4,5,6-pentamethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylic acid?
(1R,4R)-1,3,4,5,6-pentamethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylic acid has a molecular weight of 192.26 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1,3,4,5,6-pentamethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylic acid is sourced from PubChem (CID 131064946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).