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

C12H16O4 — CID 51605286

IUPAC2-oxo-2-[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2C(=O)C(=O)O
InChIInChI=1S/C12H16O4/c1-11(2)6-4-5-12(11,3)9(14)7(6)8(13)10(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)/t6-,7-,12+/m0/s1
InChIKeyJZNKIJDJYKNHEP-DJOAAKCGSA-N
MW224.26 g/mol
LogP1.28
Rot. Bonds2

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

2-oxo-2-[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid (PubChem CID 51605286) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-oxo-2-[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
PubChem CID51605286
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-oxo-2-[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2C(=O)C(=O)O
InChIInChI=1S/C12H16O4/c1-11(2)6-4-5-12(11,3)9(14)7(6)8(13)10(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)/t6-,7-,12+/m0/s1
InChIKeyJZNKIJDJYKNHEP-DJOAAKCGSA-N
XLogP1.28
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

2-oxo-2-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 98055508
(1R,4R)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl]bicyclo[2.2.1]heptan-2-one
CID 10936436
4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride
CID 71436692
(1R,3S,4S)-3-benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98103353
(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862
(1R,3S,4S)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 98545590
(1S,3R,4S)-1,7,7-trimethyl-3-(4-methylbenzoyl)bicyclo[2.2.1]heptan-2-one
CID 99992362
1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one
CID 102347570
(1R,3S,4S)-3-chloro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 76963025
2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride
CID 25090329
3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 7054562
(1R,3S,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3006542

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid?
The IUPAC name of 2-oxo-2-[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid (CID 51605286) is 2-oxo-2-[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid.
What is the SMILES notation for 2-oxo-2-[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid?
The canonical SMILES for 2-oxo-2-[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid is CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2C(=O)C(=O)O.
What is the InChIKey of 2-oxo-2-[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid?
The InChIKey is JZNKIJDJYKNHEP-DJOAAKCGSA-N. The full InChI is InChI=1S/C12H16O4/c1-11(2)6-4-5-12(11,3)9(14)7(6)8(13)10(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)/t6-,7-,12+/m0/s1.
What are the key properties of 2-oxo-2-[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid?
2-oxo-2-[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid has a molecular weight of 224.26 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid is sourced from PubChem (CID 51605286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).