(3-carboxyoxy-2,2-dimethylcyclopropyl) hydrogen carbonate;3,3-dimethylcyclopropane-1,2-dicarboxylic acid

C14H20O10 — CID 70525021

IUPAC(3-carboxyoxy-2,2-dimethylcyclopropyl) hydrogen carbonate;3,3-dimethylcyclopropane-1,2-dicarboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)O.CC1(C)C(OC(=O)O)C1OC(=O)O
InChIInChI=1S/C7H10O6.C7H10O4/c1-7(2)3(12-5(8)9)4(7)13-6(10)11;1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11);3-4H,1-2H3,(H,8,9)(H,10,11)
InChIKeyMEKOMTQWJPHYGY-UHFFFAOYSA-N
MW348.30 g/mol
LogP1.58
Rot. Bonds4

About (3-carboxyoxy-2,2-dimethylcyclopropyl) hydrogen carbonate;3,3-dimethylcyclopropane-1,2-dicarboxylic acid

(3-carboxyoxy-2,2-dimethylcyclopropyl) hydrogen carbonate;3,3-dimethylcyclopropane-1,2-dicarboxylic acid (PubChem CID 70525021) has the molecular formula C14H20O10 and a molecular weight of 348.30 g/mol. Its IUPAC name is (3-carboxyoxy-2,2-dimethylcyclopropyl) hydrogen carbonate;3,3-dimethylcyclopropane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(3-carboxyoxy-2,2-dimethylcyclopropyl) hydrogen carbonate;3,3-dimethylcyclopropane-1,2-dicarboxylic acid
PubChem CID70525021
Molecular FormulaC14H20O10
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Name(3-carboxyoxy-2,2-dimethylcyclopropyl) hydrogen carbonate;3,3-dimethylcyclopropane-1,2-dicarboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)O.CC1(C)C(OC(=O)O)C1OC(=O)O
InChIInChI=1S/C7H10O6.C7H10O4/c1-7(2)3(12-5(8)9)4(7)13-6(10)11;1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11);3-4H,1-2H3,(H,8,9)(H,10,11)
InChIKeyMEKOMTQWJPHYGY-UHFFFAOYSA-N
XLogP1.58
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-carboxyoxy-2,2-dimethylcyclopropyl) hydrogen carbonate;3,3-dimethylcyclopropane-1,2-dicarboxylic acid?
The IUPAC name of (3-carboxyoxy-2,2-dimethylcyclopropyl) hydrogen carbonate;3,3-dimethylcyclopropane-1,2-dicarboxylic acid (CID 70525021) is (3-carboxyoxy-2,2-dimethylcyclopropyl) hydrogen carbonate;3,3-dimethylcyclopropane-1,2-dicarboxylic acid.
What is the SMILES notation for (3-carboxyoxy-2,2-dimethylcyclopropyl) hydrogen carbonate;3,3-dimethylcyclopropane-1,2-dicarboxylic acid?
The canonical SMILES for (3-carboxyoxy-2,2-dimethylcyclopropyl) hydrogen carbonate;3,3-dimethylcyclopropane-1,2-dicarboxylic acid is CC1(C)C(C(=O)O)C1C(=O)O.CC1(C)C(OC(=O)O)C1OC(=O)O.
What is the InChIKey of (3-carboxyoxy-2,2-dimethylcyclopropyl) hydrogen carbonate;3,3-dimethylcyclopropane-1,2-dicarboxylic acid?
The InChIKey is MEKOMTQWJPHYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O6.C7H10O4/c1-7(2)3(12-5(8)9)4(7)13-6(10)11;1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11);3-4H,1-2H3,(H,8,9)(H,10,11).
What are the key properties of (3-carboxyoxy-2,2-dimethylcyclopropyl) hydrogen carbonate;3,3-dimethylcyclopropane-1,2-dicarboxylic acid?
(3-carboxyoxy-2,2-dimethylcyclopropyl) hydrogen carbonate;3,3-dimethylcyclopropane-1,2-dicarboxylic acid has a molecular weight of 348.30 g/mol, XLogP of 1.58, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxyoxy-2,2-dimethylcyclopropyl) hydrogen carbonate;3,3-dimethylcyclopropane-1,2-dicarboxylic acid is sourced from PubChem (CID 70525021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).