(1S,4R,7R)-1,7-dimethyl-2-oxobicyclo[2.2.1]heptane-7-carboxylic acid

C10H14O3 — CID 98550073

IUPAC(1S,4R,7R)-1,7-dimethyl-2-oxobicyclo[2.2.1]heptane-7-carboxylic acid
SMILESC[C@@]12CC[C@H](CC1=O)[C@@]2(C)C(=O)O
InChIInChI=1S/C10H14O3/c1-9-4-3-6(5-7(9)11)10(9,2)8(12)13/h6H,3-5H2,1-2H3,(H,12,13)/t6-,9-,10+/m1/s1
InChIKeyLGEPPIZTYFKCQZ-DRTBCBBWSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds1

About (1S,4R,7R)-1,7-dimethyl-2-oxobicyclo[2.2.1]heptane-7-carboxylic acid

(1S,4R,7R)-1,7-dimethyl-2-oxobicyclo[2.2.1]heptane-7-carboxylic acid (PubChem CID 98550073) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1S,4R,7R)-1,7-dimethyl-2-oxobicyclo[2.2.1]heptane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,7R)-1,7-dimethyl-2-oxobicyclo[2.2.1]heptane-7-carboxylic acid
PubChem CID98550073
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1S,4R,7R)-1,7-dimethyl-2-oxobicyclo[2.2.1]heptane-7-carboxylic acid
SMILESC[C@@]12CC[C@H](CC1=O)[C@@]2(C)C(=O)O
InChIInChI=1S/C10H14O3/c1-9-4-3-6(5-7(9)11)10(9,2)8(12)13/h6H,3-5H2,1-2H3,(H,12,13)/t6-,9-,10+/m1/s1
InChIKeyLGEPPIZTYFKCQZ-DRTBCBBWSA-N
XLogP1.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 19002656
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;urea
CID 162060866
7,7-bis(hydroxymethyl)-1-methylbicyclo[2.2.1]heptan-2-one
CID 150051827
dibismuth;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;tricarbonate
CID 158108968
sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464
terephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)
CID 158933619
1,7-dimethyl-7-(trideuteriomethyl)bicyclo[2.2.1]heptan-2-one
CID 170691417
(1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 129418603
phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 172999582
ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 161096560
[(1R,4R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 11180889
sulfuryl dichloride;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18963492

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R)-1,7-dimethyl-2-oxobicyclo[2.2.1]heptane-7-carboxylic acid?
The IUPAC name of (1S,4R,7R)-1,7-dimethyl-2-oxobicyclo[2.2.1]heptane-7-carboxylic acid (CID 98550073) is (1S,4R,7R)-1,7-dimethyl-2-oxobicyclo[2.2.1]heptane-7-carboxylic acid.
What is the SMILES notation for (1S,4R,7R)-1,7-dimethyl-2-oxobicyclo[2.2.1]heptane-7-carboxylic acid?
The canonical SMILES for (1S,4R,7R)-1,7-dimethyl-2-oxobicyclo[2.2.1]heptane-7-carboxylic acid is C[C@@]12CC[C@H](CC1=O)[C@@]2(C)C(=O)O.
What is the InChIKey of (1S,4R,7R)-1,7-dimethyl-2-oxobicyclo[2.2.1]heptane-7-carboxylic acid?
The InChIKey is LGEPPIZTYFKCQZ-DRTBCBBWSA-N. The full InChI is InChI=1S/C10H14O3/c1-9-4-3-6(5-7(9)11)10(9,2)8(12)13/h6H,3-5H2,1-2H3,(H,12,13)/t6-,9-,10+/m1/s1.
What are the key properties of (1S,4R,7R)-1,7-dimethyl-2-oxobicyclo[2.2.1]heptane-7-carboxylic acid?
(1S,4R,7R)-1,7-dimethyl-2-oxobicyclo[2.2.1]heptane-7-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R)-1,7-dimethyl-2-oxobicyclo[2.2.1]heptane-7-carboxylic acid is sourced from PubChem (CID 98550073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).