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'}

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Related Compounds

adamantane;carboxy hydrogen carbonate
CID 87605200
carboxy hydrogen carbonate;methylcyclohexane
CID 22447138
(1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid
CID 124821426
dicalcium;carboxy hydrogen carbonate;hydride
CID 174530537
carboxy hydrogen carbonate;ethanol
CID 175149724
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
cis-[(1R,2R)-2-methylcyclopropanecarbonyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 124835796
cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid
CID 22841267
[(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate
CID 67795036
(4,5-dimethylcyclohex-2-ene-1-carbonyl) 4,5-dimethylcyclohex-2-ene-1-carboxylate
CID 141160090
2,5-dimethylcyclohexane-1,4-dicarboxylate
CID 21247464

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).