carboxy hydrogen carbonate;methylcyclohexane

C9H16O5 — CID 22447138

IUPACcarboxy hydrogen carbonate;methylcyclohexane
SMILESCC1CCCCC1.O=C(O)OC(=O)O
InChIInChI=1S/C7H14.C2H2O5/c1-7-5-3-2-4-6-7;3-1(4)7-2(5)6/h7H,2-6H2,1H3;(H,3,4)(H,5,6)
InChIKeyMKWLIYFBIKRUOB-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.95
Rot. Bonds

About carboxy hydrogen carbonate;methylcyclohexane

carboxy hydrogen carbonate;methylcyclohexane (PubChem CID 22447138) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is carboxy hydrogen carbonate;methylcyclohexane.

Molecular Properties

Compound Namecarboxy hydrogen carbonate;methylcyclohexane
PubChem CID22447138
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Namecarboxy hydrogen carbonate;methylcyclohexane
SMILESCC1CCCCC1.O=C(O)OC(=O)O
InChIInChI=1S/C7H14.C2H2O5/c1-7-5-3-2-4-6-7;3-1(4)7-2(5)6/h7H,2-6H2,1H3;(H,3,4)(H,5,6)
InChIKeyMKWLIYFBIKRUOB-UHFFFAOYSA-N
XLogP2.95
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.95
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

cyclohexane;methylcyclopentane
CID 20788572
1,6-dimethylcycloundecane
CID 91298161
cyclohexanecarboxylic acid;4-methylcyclohexane-1-carboxylic acid
CID 66625513
carboxy hydrogen carbonate;1,2-dimethylcyclopropane
CID 88768379
2-aminopropanoic acid;methylcyclohexane
CID 145362127
methane;methylcyclohexane
CID 143705611
ethane;methylcyclohexane;methylcyclopentane
CID 159395989
gallane;methylcyclohexane
CID 174461507
methylcyclopentane
CID 7296
tetrakis(dihydroxy(oxo)phosphanium);methylcyclohexane
CID 159674948
ethoxymethanethioic S-acid;methylcyclohexane
CID 142164305
carbamoylurea;methylcyclohexane
CID 174806727

Frequently Asked Questions

What is the IUPAC name of carboxy hydrogen carbonate;methylcyclohexane?
The IUPAC name of carboxy hydrogen carbonate;methylcyclohexane (CID 22447138) is carboxy hydrogen carbonate;methylcyclohexane.
What is the SMILES notation for carboxy hydrogen carbonate;methylcyclohexane?
The canonical SMILES for carboxy hydrogen carbonate;methylcyclohexane is CC1CCCCC1.O=C(O)OC(=O)O.
What is the InChIKey of carboxy hydrogen carbonate;methylcyclohexane?
The InChIKey is MKWLIYFBIKRUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C2H2O5/c1-7-5-3-2-4-6-7;3-1(4)7-2(5)6/h7H,2-6H2,1H3;(H,3,4)(H,5,6).
What are the key properties of carboxy hydrogen carbonate;methylcyclohexane?
carboxy hydrogen carbonate;methylcyclohexane has a molecular weight of 204.22 g/mol, XLogP of 2.95, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy hydrogen carbonate;methylcyclohexane is sourced from PubChem (CID 22447138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).