tridecyl cyclohexanecarboxylate

C20H38O2 — CID 582152

IUPACtridecyl cyclohexanecarboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CCCCC1
InChIInChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-20(21)19-16-13-12-14-17-19/h19H,2-18H2,1H3
InChIKeyNYSRVOQLCGJDRW-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.42
Rot. Bonds13

About tridecyl cyclohexanecarboxylate

tridecyl cyclohexanecarboxylate (PubChem CID 582152) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is tridecyl cyclohexanecarboxylate.

Molecular Properties

Compound Nametridecyl cyclohexanecarboxylate
PubChem CID582152
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Nametridecyl cyclohexanecarboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CCCCC1
InChIInChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-20(21)19-16-13-12-14-17-19/h19H,2-18H2,1H3
InChIKeyNYSRVOQLCGJDRW-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.42
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 tridecyl cyclohexanecarboxylate?
The IUPAC name of tridecyl cyclohexanecarboxylate (CID 582152) is tridecyl cyclohexanecarboxylate.
What is the SMILES notation for tridecyl cyclohexanecarboxylate?
The canonical SMILES for tridecyl cyclohexanecarboxylate is CCCCCCCCCCCCCOC(=O)C1CCCCC1.
What is the InChIKey of tridecyl cyclohexanecarboxylate?
The InChIKey is NYSRVOQLCGJDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-20(21)19-16-13-12-14-17-19/h19H,2-18H2,1H3.
What are the key properties of tridecyl cyclohexanecarboxylate?
tridecyl cyclohexanecarboxylate has a molecular weight of 310.52 g/mol, XLogP of 6.42, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl cyclohexanecarboxylate is sourced from PubChem (CID 582152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).