2-(1-hydroxycyclohexyl)-2-oxoacetaldehyde

C8H12O3 — CID 87649490

IUPAC2-(1-hydroxycyclohexyl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1(O)CCCCC1
InChIInChI=1S/C8H12O3/c9-6-7(10)8(11)4-2-1-3-5-8/h6,11H,1-5H2
InChIKeyGGVGINGVBXTRCS-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.45
Rot. Bonds2

About 2-(1-hydroxycyclohexyl)-2-oxoacetaldehyde

2-(1-hydroxycyclohexyl)-2-oxoacetaldehyde (PubChem CID 87649490) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)-2-oxoacetaldehyde
PubChem CID87649490
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-(1-hydroxycyclohexyl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1(O)CCCCC1
InChIInChI=1S/C8H12O3/c9-6-7(10)8(11)4-2-1-3-5-8/h6,11H,1-5H2
InChIKeyGGVGINGVBXTRCS-UHFFFAOYSA-N
XLogP0.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)-2-oxoacetaldehyde?
The IUPAC name of 2-(1-hydroxycyclohexyl)-2-oxoacetaldehyde (CID 87649490) is 2-(1-hydroxycyclohexyl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(1-hydroxycyclohexyl)-2-oxoacetaldehyde is O=CC(=O)C1(O)CCCCC1.
What is the InChIKey of 2-(1-hydroxycyclohexyl)-2-oxoacetaldehyde?
The InChIKey is GGVGINGVBXTRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c9-6-7(10)8(11)4-2-1-3-5-8/h6,11H,1-5H2.
What are the key properties of 2-(1-hydroxycyclohexyl)-2-oxoacetaldehyde?
2-(1-hydroxycyclohexyl)-2-oxoacetaldehyde has a molecular weight of 156.18 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)-2-oxoacetaldehyde is sourced from PubChem (CID 87649490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).