methyl cyclohexanecarboxylate

C8H14O2 — CID 20748

IUPACmethyl cyclohexanecarboxylate
SMILESCOC(=O)C1CCCCC1
InChIInChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3
InChIKeyZQWPRMPSCMSAJU-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.74
Rot. Bonds1

About methyl cyclohexanecarboxylate

methyl cyclohexanecarboxylate (PubChem CID 20748) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is methyl cyclohexanecarboxylate.

Molecular Properties

Compound Namemethyl cyclohexanecarboxylate
PubChem CID20748
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Namemethyl cyclohexanecarboxylate
SMILESCOC(=O)C1CCCCC1
InChIInChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3
InChIKeyZQWPRMPSCMSAJU-UHFFFAOYSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl cyclohexanecarboxylate?
The IUPAC name of methyl cyclohexanecarboxylate (CID 20748) is methyl cyclohexanecarboxylate.
What is the SMILES notation for methyl cyclohexanecarboxylate?
The canonical SMILES for methyl cyclohexanecarboxylate is COC(=O)C1CCCCC1.
What is the InChIKey of methyl cyclohexanecarboxylate?
The InChIKey is ZQWPRMPSCMSAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3.
What are the key properties of methyl cyclohexanecarboxylate?
methyl cyclohexanecarboxylate has a molecular weight of 142.20 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl cyclohexanecarboxylate is sourced from PubChem (CID 20748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).