(1-hydroxycyclohexyl) hydrogen carbonate

C7H12O4 — CID 69015905

IUPAC(1-hydroxycyclohexyl) hydrogen carbonate
SMILESO=C(O)OC1(O)CCCCC1
InChIInChI=1S/C7H12O4/c8-6(9)11-7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)
InChIKeyWLNPHBKAUBMUJK-UHFFFAOYSA-N
MW160.17 g/mol
LogP1.33
Rot. Bonds1

About (1-hydroxycyclohexyl) hydrogen carbonate

(1-hydroxycyclohexyl) hydrogen carbonate (PubChem CID 69015905) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (1-hydroxycyclohexyl) hydrogen carbonate.

Molecular Properties

Compound Name(1-hydroxycyclohexyl) hydrogen carbonate
PubChem CID69015905
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(1-hydroxycyclohexyl) hydrogen carbonate
SMILESO=C(O)OC1(O)CCCCC1
InChIInChI=1S/C7H12O4/c8-6(9)11-7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)
InChIKeyWLNPHBKAUBMUJK-UHFFFAOYSA-N
XLogP1.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1-hydroxycyclooctyl) acetate
CID 91039609
1-(1-hydroxycyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
CID 174614637
(1-hydroxycyclopentyl) 2,3-dihydroxypropanoate
CID 141047311
(4-carboxyoxy-1-bicyclo[2.2.2]octanyl) hydrogen carbonate
CID 70662194
1-cyclohexylperoxycyclohexan-1-ol
CID 23374611
[1-(chloromethyl)cyclopentyl] hydrogen carbonate
CID 121370298
(1-aminocyclopropyl) hydrogen carbonate
CID 23070284
2-(1-hydroxycyclohexyl)-2-methoxyacetic acid
CID 142625258
(2-aminosilyloxan-2-yl) hydrogen carbonate
CID 173333928
cyclooctane-1,1-dicarboxylic acid
CID 18521139
cyclohexane-1,1-dicarboxylic acid
CID 70539849
(3,5,7-tricarboxyoxy-1-adamantyl) hydrogen carbonate
CID 70118338

Frequently Asked Questions

What is the IUPAC name of (1-hydroxycyclohexyl) hydrogen carbonate?
The IUPAC name of (1-hydroxycyclohexyl) hydrogen carbonate (CID 69015905) is (1-hydroxycyclohexyl) hydrogen carbonate.
What is the SMILES notation for (1-hydroxycyclohexyl) hydrogen carbonate?
The canonical SMILES for (1-hydroxycyclohexyl) hydrogen carbonate is O=C(O)OC1(O)CCCCC1.
What is the InChIKey of (1-hydroxycyclohexyl) hydrogen carbonate?
The InChIKey is WLNPHBKAUBMUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c8-6(9)11-7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9).
What are the key properties of (1-hydroxycyclohexyl) hydrogen carbonate?
(1-hydroxycyclohexyl) hydrogen carbonate has a molecular weight of 160.17 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxycyclohexyl) hydrogen carbonate is sourced from PubChem (CID 69015905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).