3-(3-carboxybicyclo[2.2.2]octane-2-carbonyl)oxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid

C20H26O7 — CID 87273905

IUPAC3-(3-carboxybicyclo[2.2.2]octane-2-carbonyl)oxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1C(=O)OC(=O)C1C2CCC(CC2)C1C(=O)O
InChIInChI=1S/C20H26O7/c21-17(22)13-9-1-5-11(6-2-9)15(13)19(25)27-20(26)16-12-7-3-10(4-8-12)14(16)18(23)24/h9-16H,1-8H2,(H,21,22)(H,23,24)
InChIKeyCXHSPVPVFHJLQJ-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.33
Rot. Bonds4

About 3-(3-carboxybicyclo[2.2.2]octane-2-carbonyl)oxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid

3-(3-carboxybicyclo[2.2.2]octane-2-carbonyl)oxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 87273905) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is 3-(3-carboxybicyclo[2.2.2]octane-2-carbonyl)oxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-carboxybicyclo[2.2.2]octane-2-carbonyl)oxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID87273905
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name3-(3-carboxybicyclo[2.2.2]octane-2-carbonyl)oxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1C(=O)OC(=O)C1C2CCC(CC2)C1C(=O)O
InChIInChI=1S/C20H26O7/c21-17(22)13-9-1-5-11(6-2-9)15(13)19(25)27-20(26)16-12-7-3-10(4-8-12)14(16)18(23)24/h9-16H,1-8H2,(H,21,22)(H,23,24)
InChIKeyCXHSPVPVFHJLQJ-UHFFFAOYSA-N
XLogP2.33
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Adamantan-2-yl)acetic acid
CID 870990
Bicyclo[2.2.2]octane-2,3-dicarboxylic acid
CID 238488
Pentacyclo(7.3.1.1^(4,12).0^(2,7).0^(6,11))tetradecane-3-carboxylic acid
CID 12651136
3,5,1,7-[1,2,3,4]Butanetetraylnaphthalene-1,6(2H)-dicarboxylic acid, octahydro-
CID 615757
Adamantane dicarboxylic acid
CID 14390089
Dimethyl adamantanedicarboxylic acid
CID 22670640
Tetradecahydrophenanthrene-1,2-dicarboxylic acid
CID 129757273
Adamantane-2,6-dicarboxylic acid
CID 129846516
cis-(1R,2S)-2-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 21116122
trans-(1R,2R)-2-[(1S,2S)-2-carboxycyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 21116123
Bicyclo[2.2.2]octane-2-endo,3-endo-dicarboxylic acid anhydride
CID 139203045
Rel-(2S,3S)-bicyclo[2.2.2]octane-2,3-dicarboxylic acid
CID 6928805

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxybicyclo[2.2.2]octane-2-carbonyl)oxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-(3-carboxybicyclo[2.2.2]octane-2-carbonyl)oxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid (CID 87273905) is 3-(3-carboxybicyclo[2.2.2]octane-2-carbonyl)oxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-(3-carboxybicyclo[2.2.2]octane-2-carbonyl)oxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-(3-carboxybicyclo[2.2.2]octane-2-carbonyl)oxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1C(=O)OC(=O)C1C2CCC(CC2)C1C(=O)O.
What is the InChIKey of 3-(3-carboxybicyclo[2.2.2]octane-2-carbonyl)oxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is CXHSPVPVFHJLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7/c21-17(22)13-9-1-5-11(6-2-9)15(13)19(25)27-20(26)16-12-7-3-10(4-8-12)14(16)18(23)24/h9-16H,1-8H2,(H,21,22)(H,23,24).
What are the key properties of 3-(3-carboxybicyclo[2.2.2]octane-2-carbonyl)oxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid?
3-(3-carboxybicyclo[2.2.2]octane-2-carbonyl)oxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 378.42 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxybicyclo[2.2.2]octane-2-carbonyl)oxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 87273905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).