2-(1-hydroxycyclohexyl)-2-methoxyacetic acid

C9H16O4 — CID 142625258

IUPAC2-(1-hydroxycyclohexyl)-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1(O)CCCCC1
InChIInChI=1S/C9H16O4/c1-13-7(8(10)11)9(12)5-3-2-4-6-9/h7,12H,2-6H2,1H3,(H,10,11)
InChIKeyPPBSMHWCEMTLDV-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.78
Rot. Bonds3

About 2-(1-hydroxycyclohexyl)-2-methoxyacetic acid

2-(1-hydroxycyclohexyl)-2-methoxyacetic acid (PubChem CID 142625258) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)-2-methoxyacetic acid.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)-2-methoxyacetic acid
PubChem CID142625258
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-(1-hydroxycyclohexyl)-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1(O)CCCCC1
InChIInChI=1S/C9H16O4/c1-13-7(8(10)11)9(12)5-3-2-4-6-9/h7,12H,2-6H2,1H3,(H,10,11)
InChIKeyPPBSMHWCEMTLDV-UHFFFAOYSA-N
XLogP0.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)-2-methoxyacetic acid?
The IUPAC name of 2-(1-hydroxycyclohexyl)-2-methoxyacetic acid (CID 142625258) is 2-(1-hydroxycyclohexyl)-2-methoxyacetic acid.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)-2-methoxyacetic acid?
The canonical SMILES for 2-(1-hydroxycyclohexyl)-2-methoxyacetic acid is COC(C(=O)O)C1(O)CCCCC1.
What is the InChIKey of 2-(1-hydroxycyclohexyl)-2-methoxyacetic acid?
The InChIKey is PPBSMHWCEMTLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-13-7(8(10)11)9(12)5-3-2-4-6-9/h7,12H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-(1-hydroxycyclohexyl)-2-methoxyacetic acid?
2-(1-hydroxycyclohexyl)-2-methoxyacetic acid has a molecular weight of 188.22 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)-2-methoxyacetic acid is sourced from PubChem (CID 142625258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).