octyl cyclohexanecarboxylate

C15H28O2 — CID 582160

IUPACoctyl cyclohexanecarboxylate
SMILESCCCCCCCCOC(=O)C1CCCCC1
InChIInChI=1S/C15H28O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h14H,2-13H2,1H3
InChIKeyTZBMAJZGRONTGN-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.47
Rot. Bonds8

About octyl cyclohexanecarboxylate

octyl cyclohexanecarboxylate (PubChem CID 582160) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is octyl cyclohexanecarboxylate.

Molecular Properties

Compound Nameoctyl cyclohexanecarboxylate
PubChem CID582160
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Nameoctyl cyclohexanecarboxylate
SMILESCCCCCCCCOC(=O)C1CCCCC1
InChIInChI=1S/C15H28O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h14H,2-13H2,1H3
InChIKeyTZBMAJZGRONTGN-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl cyclohexanecarboxylate?
The IUPAC name of octyl cyclohexanecarboxylate (CID 582160) is octyl cyclohexanecarboxylate.
What is the SMILES notation for octyl cyclohexanecarboxylate?
The canonical SMILES for octyl cyclohexanecarboxylate is CCCCCCCCOC(=O)C1CCCCC1.
What is the InChIKey of octyl cyclohexanecarboxylate?
The InChIKey is TZBMAJZGRONTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h14H,2-13H2,1H3.
What are the key properties of octyl cyclohexanecarboxylate?
octyl cyclohexanecarboxylate has a molecular weight of 240.39 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl cyclohexanecarboxylate is sourced from PubChem (CID 582160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).