(1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylic acid

C11H14O3 — CID 164889807

IUPAC(1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylic acid
SMILESC[C@@H]1CC2=C(C(=O)CC2)[C@]1(C)C(=O)O
InChIInChI=1S/C11H14O3/c1-6-5-7-3-4-8(12)9(7)11(6,2)10(13)14/h6H,3-5H2,1-2H3,(H,13,14)/t6-,11-/m1/s1
InChIKeyXCXZCGSAMINXLN-KSBSHMNSSA-N
MW194.23 g/mol
LogP1.78
Rot. Bonds1

About (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylic acid

(1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylic acid (PubChem CID 164889807) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylic acid
PubChem CID164889807
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylic acid
SMILESC[C@@H]1CC2=C(C(=O)CC2)[C@]1(C)C(=O)O
InChIInChI=1S/C11H14O3/c1-6-5-7-3-4-8(12)9(7)11(6,2)10(13)14/h6H,3-5H2,1-2H3,(H,13,14)/t6-,11-/m1/s1
InChIKeyXCXZCGSAMINXLN-KSBSHMNSSA-N
XLogP1.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid
CID 166634390
(6R,7R)-7-(2-diazoacetyl)-6,7-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-one
CID 94037621
(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylic acid
CID 164889754
methyl (1R,2R)-1,2-dimethyl-6-oxo-1,2,3,4,5,6-hexahydropentalene-1-carboxylate
CID 164889837
2-(2-Oxo-3,3a,4,5,6,7-hexahydroinden-1-yl)acetic acid
CID 23008702
5-Oxo-1,2,3,4-tetrahydro-pentalene-3a-carboxylic acid
CID 12691643
2-Methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylic acid
CID 17784840
2-(5,5-Dimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetic acid
CID 19937274
2-(4-Methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid
CID 57201234
2-(4-Ethyl-2-oxo-3-pentylcyclopent-3-en-1-yl)acetic acid
CID 57233376
2-(2,3-Dimethyl-5-oxocyclopenten-1-yl)acetic acid
CID 10511300
2-(2-Methyl-5-oxo-4-propylcyclopenten-1-yl)acetic acid
CID 10535877

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylic acid?
The IUPAC name of (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylic acid (CID 164889807) is (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylic acid.
What is the SMILES notation for (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylic acid?
The canonical SMILES for (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylic acid is C[C@@H]1CC2=C(C(=O)CC2)[C@]1(C)C(=O)O.
What is the InChIKey of (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylic acid?
The InChIKey is XCXZCGSAMINXLN-KSBSHMNSSA-N. The full InChI is InChI=1S/C11H14O3/c1-6-5-7-3-4-8(12)9(7)11(6,2)10(13)14/h6H,3-5H2,1-2H3,(H,13,14)/t6-,11-/m1/s1.
What are the key properties of (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylic acid?
(1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylic acid has a molecular weight of 194.23 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylic acid is sourced from PubChem (CID 164889807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).