4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid

C12H16O5 — CID 66610288

IUPAC4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid
SMILESCC12CCC(C(C(=O)O)(C(=O)O)C1=O)C2(C)C
InChIInChI=1S/C12H16O5/c1-10(2)6-4-5-11(10,3)7(13)12(6,8(14)15)9(16)17/h6H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyIZAYLYRBFFITOQ-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.17
Rot. Bonds2

About 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid

4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid (PubChem CID 66610288) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid.

Molecular Properties

Compound Name4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid
PubChem CID66610288
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid
SMILESCC12CCC(C(C(=O)O)(C(=O)O)C1=O)C2(C)C
InChIInChI=1S/C12H16O5/c1-10(2)6-4-5-11(10,3)7(13)12(6,8(14)15)9(16)17/h6H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyIZAYLYRBFFITOQ-UHFFFAOYSA-N
XLogP1.17
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptane-2,2-dicarboxylic acid
CID 175883045
(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 825790
(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309185
(1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 124527996
1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 2750794
methyl (1S,4R)-2-azido-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 10911978
1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one
CID 135004145
(1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one
CID 101383864
(2Z)-2-hydroxy-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 7140318
(1S,4R,7R)-1,7-dimethyl-2-oxobicyclo[2.2.1]heptane-7-carboxylic acid
CID 98550073
(1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 99649047
(2E)-2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)acetic acid
CID 6382165

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid?
The IUPAC name of 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid (CID 66610288) is 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid.
What is the SMILES notation for 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid?
The canonical SMILES for 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid is CC12CCC(C(C(=O)O)(C(=O)O)C1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid?
The InChIKey is IZAYLYRBFFITOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-10(2)6-4-5-11(10,3)7(13)12(6,8(14)15)9(16)17/h6H,4-5H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid?
4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid has a molecular weight of 240.25 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid is sourced from PubChem (CID 66610288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).