[4-(hydroxymethyl)cyclohexyl]methyl 2-oxoacetate

C10H16O4 — CID 118444005

IUPAC[4-(hydroxymethyl)cyclohexyl]methyl 2-oxoacetate
SMILESO=CC(=O)OCC1CCC(CO)CC1
InChIInChI=1S/C10H16O4/c11-5-8-1-3-9(4-2-8)7-14-10(13)6-12/h6,8-9,11H,1-5,7H2
InChIKeyNJPUOHJLMPIUHX-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.53
Rot. Bonds4

About [4-(hydroxymethyl)cyclohexyl]methyl 2-oxoacetate

[4-(hydroxymethyl)cyclohexyl]methyl 2-oxoacetate (PubChem CID 118444005) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is [4-(hydroxymethyl)cyclohexyl]methyl 2-oxoacetate.

Molecular Properties

Compound Name[4-(hydroxymethyl)cyclohexyl]methyl 2-oxoacetate
PubChem CID118444005
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name[4-(hydroxymethyl)cyclohexyl]methyl 2-oxoacetate
SMILESO=CC(=O)OCC1CCC(CO)CC1
InChIInChI=1S/C10H16O4/c11-5-8-1-3-9(4-2-8)7-14-10(13)6-12/h6,8-9,11H,1-5,7H2
InChIKeyNJPUOHJLMPIUHX-UHFFFAOYSA-N
XLogP0.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [4-(hydroxymethyl)cyclohexyl]methyl 2-oxoacetate?
The IUPAC name of [4-(hydroxymethyl)cyclohexyl]methyl 2-oxoacetate (CID 118444005) is [4-(hydroxymethyl)cyclohexyl]methyl 2-oxoacetate.
What is the SMILES notation for [4-(hydroxymethyl)cyclohexyl]methyl 2-oxoacetate?
The canonical SMILES for [4-(hydroxymethyl)cyclohexyl]methyl 2-oxoacetate is O=CC(=O)OCC1CCC(CO)CC1.
What is the InChIKey of [4-(hydroxymethyl)cyclohexyl]methyl 2-oxoacetate?
The InChIKey is NJPUOHJLMPIUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c11-5-8-1-3-9(4-2-8)7-14-10(13)6-12/h6,8-9,11H,1-5,7H2.
What are the key properties of [4-(hydroxymethyl)cyclohexyl]methyl 2-oxoacetate?
[4-(hydroxymethyl)cyclohexyl]methyl 2-oxoacetate has a molecular weight of 200.23 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)cyclohexyl]methyl 2-oxoacetate is sourced from PubChem (CID 118444005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).