ethyl cyclohexanecarboxylate

C9H16O2 — CID 18686

IUPACethyl cyclohexanecarboxylate
SMILESCCOC(=O)C1CCCCC1
InChIInChI=1S/C9H16O2/c1-2-11-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3
InChIKeyJJOYCHKVKWDMEA-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.13
Rot. Bonds2

About ethyl cyclohexanecarboxylate

ethyl cyclohexanecarboxylate (PubChem CID 18686) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is ethyl cyclohexanecarboxylate.

Molecular Properties

Compound Nameethyl cyclohexanecarboxylate
PubChem CID18686
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameethyl cyclohexanecarboxylate
SMILESCCOC(=O)C1CCCCC1
InChIInChI=1S/C9H16O2/c1-2-11-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3
InChIKeyJJOYCHKVKWDMEA-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl cyclohexanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyclohexaneethyl acetate
CID 30771
3-Methylbutyl octanoate
CID 16255
Isoamyl decanoate
CID 75320
Bis(2-ethylhexyl) azelate
CID 7642
Methyl cyclohexanecarboxylate
CID 20748
Ethyl cyclohexane propionate
CID 61466
Isobutyl octanoate
CID 79582
Isobutyl decanoate
CID 121738
Dimethyl 1,4-cyclohexanedicarboxylate
CID 7198
Ethyl cyclohexylacetate
CID 21595
Isoamyl heptanoate
CID 66955
2-Methylbutyl octanoate
CID 530406

Frequently Asked Questions

What is the IUPAC name of ethyl cyclohexanecarboxylate?
The IUPAC name of ethyl cyclohexanecarboxylate (CID 18686) is ethyl cyclohexanecarboxylate.
What is the SMILES notation for ethyl cyclohexanecarboxylate?
The canonical SMILES for ethyl cyclohexanecarboxylate is CCOC(=O)C1CCCCC1.
What is the InChIKey of ethyl cyclohexanecarboxylate?
The InChIKey is JJOYCHKVKWDMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-2-11-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3.
What are the key properties of ethyl cyclohexanecarboxylate?
ethyl cyclohexanecarboxylate has a molecular weight of 156.22 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl cyclohexanecarboxylate is sourced from PubChem (CID 18686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).