3-(3-carboxy-1,2,2-trimethylcyclopentanecarbonyl)oxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid

C20H30O7 — CID 21117049

IUPAC3-(3-carboxy-1,2,2-trimethylcyclopentanecarbonyl)oxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)OC(=O)C2(C)CCC(C(=O)O)C2(C)C)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C20H30O7/c1-17(2)11(13(21)22)7-9-19(17,5)15(25)27-16(26)20(6)10-8-12(14(23)24)18(20,3)4/h11-12H,7-10H2,1-6H3,(H,21,22)(H,23,24)
InChIKeySQPKRNMETCYMNE-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.11
Rot. Bonds4

About 3-(3-carboxy-1,2,2-trimethylcyclopentanecarbonyl)oxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid

3-(3-carboxy-1,2,2-trimethylcyclopentanecarbonyl)oxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid (PubChem CID 21117049) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-(3-carboxy-1,2,2-trimethylcyclopentanecarbonyl)oxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-carboxy-1,2,2-trimethylcyclopentanecarbonyl)oxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
PubChem CID21117049
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name3-(3-carboxy-1,2,2-trimethylcyclopentanecarbonyl)oxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)OC(=O)C2(C)CCC(C(=O)O)C2(C)C)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C20H30O7/c1-17(2)11(13(21)22)7-9-19(17,5)15(25)27-16(26)20(6)10-8-12(14(23)24)18(20,3)4/h11-12H,7-10H2,1-6H3,(H,21,22)(H,23,24)
InChIKeySQPKRNMETCYMNE-UHFFFAOYSA-N
XLogP3.11
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxy-1,2,2-trimethylcyclopentanecarbonyl)oxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of 3-(3-carboxy-1,2,2-trimethylcyclopentanecarbonyl)oxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid (CID 21117049) is 3-(3-carboxy-1,2,2-trimethylcyclopentanecarbonyl)oxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(3-carboxy-1,2,2-trimethylcyclopentanecarbonyl)oxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(3-carboxy-1,2,2-trimethylcyclopentanecarbonyl)oxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid is CC1(C(=O)OC(=O)C2(C)CCC(C(=O)O)C2(C)C)CCC(C(=O)O)C1(C)C.
What is the InChIKey of 3-(3-carboxy-1,2,2-trimethylcyclopentanecarbonyl)oxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is SQPKRNMETCYMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O7/c1-17(2)11(13(21)22)7-9-19(17,5)15(25)27-16(26)20(6)10-8-12(14(23)24)18(20,3)4/h11-12H,7-10H2,1-6H3,(H,21,22)(H,23,24).
What are the key properties of 3-(3-carboxy-1,2,2-trimethylcyclopentanecarbonyl)oxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid?
3-(3-carboxy-1,2,2-trimethylcyclopentanecarbonyl)oxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 382.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxy-1,2,2-trimethylcyclopentanecarbonyl)oxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 21117049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).