carboxy hydrogen carbonate;1,2-dimethylcyclopropane

C7H12O5 — CID 88768379

IUPACcarboxy hydrogen carbonate;1,2-dimethylcyclopropane
SMILESCC1CC1C.O=C(O)OC(=O)O
InChIInChI=1S/C5H10.C2H2O5/c1-4-3-5(4)2;3-1(4)7-2(5)6/h4-5H,3H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIKTGYWYUANDNSY-UHFFFAOYSA-N
MW176.17 g/mol
LogP2.02
Rot. Bonds

About carboxy hydrogen carbonate;1,2-dimethylcyclopropane

carboxy hydrogen carbonate;1,2-dimethylcyclopropane (PubChem CID 88768379) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is carboxy hydrogen carbonate;1,2-dimethylcyclopropane.

Molecular Properties

Compound Namecarboxy hydrogen carbonate;1,2-dimethylcyclopropane
PubChem CID88768379
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Namecarboxy hydrogen carbonate;1,2-dimethylcyclopropane
SMILESCC1CC1C.O=C(O)OC(=O)O
InChIInChI=1S/C5H10.C2H2O5/c1-4-3-5(4)2;3-1(4)7-2(5)6/h4-5H,3H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIKTGYWYUANDNSY-UHFFFAOYSA-N
XLogP2.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze carboxy hydrogen carbonate;1,2-dimethylcyclopropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carboxy hydrogen carbonate;1,2-dimethylcyclopropane?
The IUPAC name of carboxy hydrogen carbonate;1,2-dimethylcyclopropane (CID 88768379) is carboxy hydrogen carbonate;1,2-dimethylcyclopropane.
What is the SMILES notation for carboxy hydrogen carbonate;1,2-dimethylcyclopropane?
The canonical SMILES for carboxy hydrogen carbonate;1,2-dimethylcyclopropane is CC1CC1C.O=C(O)OC(=O)O.
What is the InChIKey of carboxy hydrogen carbonate;1,2-dimethylcyclopropane?
The InChIKey is IKTGYWYUANDNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10.C2H2O5/c1-4-3-5(4)2;3-1(4)7-2(5)6/h4-5H,3H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of carboxy hydrogen carbonate;1,2-dimethylcyclopropane?
carboxy hydrogen carbonate;1,2-dimethylcyclopropane has a molecular weight of 176.17 g/mol, XLogP of 2.02, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy hydrogen carbonate;1,2-dimethylcyclopropane is sourced from PubChem (CID 88768379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).