ethane;methyl cyclohexanecarboxylate

C10H20O2 — CID 90871014

IUPACethane;methyl cyclohexanecarboxylate
SMILESCC.COC(=O)C1CCCCC1
InChIInChI=1S/C8H14O2.C2H6/c1-10-8(9)7-5-3-2-4-6-7;1-2/h7H,2-6H2,1H3;1-2H3
InChIKeyRMXACTLMNXGRLX-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.77
Rot. Bonds1

About ethane;methyl cyclohexanecarboxylate

ethane;methyl cyclohexanecarboxylate (PubChem CID 90871014) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is ethane;methyl cyclohexanecarboxylate.

Molecular Properties

Compound Nameethane;methyl cyclohexanecarboxylate
PubChem CID90871014
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Nameethane;methyl cyclohexanecarboxylate
SMILESCC.COC(=O)C1CCCCC1
InChIInChI=1S/C8H14O2.C2H6/c1-10-8(9)7-5-3-2-4-6-7;1-2/h7H,2-6H2,1H3;1-2H3
InChIKeyRMXACTLMNXGRLX-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl cyclohexanecarboxylate?
The IUPAC name of ethane;methyl cyclohexanecarboxylate (CID 90871014) is ethane;methyl cyclohexanecarboxylate.
What is the SMILES notation for ethane;methyl cyclohexanecarboxylate?
The canonical SMILES for ethane;methyl cyclohexanecarboxylate is CC.COC(=O)C1CCCCC1.
What is the InChIKey of ethane;methyl cyclohexanecarboxylate?
The InChIKey is RMXACTLMNXGRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C2H6/c1-10-8(9)7-5-3-2-4-6-7;1-2/h7H,2-6H2,1H3;1-2H3.
What are the key properties of ethane;methyl cyclohexanecarboxylate?
ethane;methyl cyclohexanecarboxylate has a molecular weight of 172.27 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl cyclohexanecarboxylate is sourced from PubChem (CID 90871014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).