(1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

C10H12O4 — CID 98532182

IUPAC(1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESC[C@]1(C(=O)O)[C@H]2C=C[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C10H12O4/c1-10(9(13)14)6-3-2-5(4-6)7(10)8(11)12/h2-3,5-7H,4H2,1H3,(H,11,12)(H,13,14)/t5-,6-,7+,10-/m0/s1
InChIKeyOJVQNVMHJWSOSY-DOACCVQLSA-N
MW196.20 g/mol
LogP0.98
Rot. Bonds2

About (1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

(1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (PubChem CID 98532182) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
PubChem CID98532182
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESC[C@]1(C(=O)O)[C@H]2C=C[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C10H12O4/c1-10(9(13)14)6-3-2-5(4-6)7(10)8(11)12/h2-3,5-7H,4H2,1H3,(H,11,12)(H,13,14)/t5-,6-,7+,10-/m0/s1
InChIKeyOJVQNVMHJWSOSY-DOACCVQLSA-N
XLogP0.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 130884529
(1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 130883146
(1R,2S,3S,4R)-3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98088700
(1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124754837
3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 19102317
dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 13003697
(1S,2R,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51411750
(1R,2R,3R,4R)-2-methyl-3-[[[2-(4-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23350788
dipropyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141186874
(2R)-2-(aminomethyl)tricyclo[3.2.1.02,4]oct-6-ene-3-carboxylic acid
CID 110172348
3-(2-adamantyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;1,2,3,3,4,4-hexafluorocyclobutene
CID 87997145
1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one
CID 54443535

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (CID 98532182) is (1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is C[C@]1(C(=O)O)[C@H]2C=C[C@@H](C2)[C@@H]1C(=O)O.
What is the InChIKey of (1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The InChIKey is OJVQNVMHJWSOSY-DOACCVQLSA-N. The full InChI is InChI=1S/C10H12O4/c1-10(9(13)14)6-3-2-5(4-6)7(10)8(11)12/h2-3,5-7H,4H2,1H3,(H,11,12)(H,13,14)/t5-,6-,7+,10-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
(1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 98532182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).