2-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]acetic acid

C11H14O4 — CID 129374708

IUPAC2-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]acetic acid
SMILESC[C@]12CC[C@H](C(=O)C1=O)[C@@]2(C)CC(=O)O
InChIInChI=1S/C11H14O4/c1-10-4-3-6(8(14)9(10)15)11(10,2)5-7(12)13/h6H,3-5H2,1-2H3,(H,12,13)/t6-,10+,11-/m1/s1
InChIKeyONAMPECMKOSVMX-LIEZGIJOSA-N
MW210.23 g/mol
LogP1.04
Rot. Bonds2

About 2-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]acetic acid

2-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]acetic acid (PubChem CID 129374708) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]acetic acid
PubChem CID129374708
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name2-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]acetic acid
SMILESC[C@]12CC[C@H](C(=O)C1=O)[C@@]2(C)CC(=O)O
InChIInChI=1S/C11H14O4/c1-10-4-3-6(8(14)9(10)15)11(10,2)5-7(12)13/h6H,3-5H2,1-2H3,(H,12,13)/t6-,10+,11-/m1/s1
InChIKeyONAMPECMKOSVMX-LIEZGIJOSA-N
XLogP1.04
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]acetic acid?
The IUPAC name of 2-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]acetic acid (CID 129374708) is 2-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]acetic acid.
What is the SMILES notation for 2-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]acetic acid?
The canonical SMILES for 2-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]acetic acid is C[C@]12CC[C@H](C(=O)C1=O)[C@@]2(C)CC(=O)O.
What is the InChIKey of 2-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]acetic acid?
The InChIKey is ONAMPECMKOSVMX-LIEZGIJOSA-N. The full InChI is InChI=1S/C11H14O4/c1-10-4-3-6(8(14)9(10)15)11(10,2)5-7(12)13/h6H,3-5H2,1-2H3,(H,12,13)/t6-,10+,11-/m1/s1.
What are the key properties of 2-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]acetic acid?
2-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]acetic acid has a molecular weight of 210.23 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]acetic acid is sourced from PubChem (CID 129374708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).