dodecyl cyclohexanecarboxylate

C19H36O2 — CID 582159

IUPACdodecyl cyclohexanecarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCCCC1
InChIInChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18/h18H,2-17H2,1H3
InChIKeyVKXPLQQDMIORSG-UHFFFAOYSA-N
MW296.50 g/mol
LogP6.03
Rot. Bonds12

About dodecyl cyclohexanecarboxylate

dodecyl cyclohexanecarboxylate (PubChem CID 582159) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is dodecyl cyclohexanecarboxylate.

Molecular Properties

Compound Namedodecyl cyclohexanecarboxylate
PubChem CID582159
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Namedodecyl cyclohexanecarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCCCC1
InChIInChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18/h18H,2-17H2,1H3
InChIKeyVKXPLQQDMIORSG-UHFFFAOYSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.03
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 dodecyl cyclohexanecarboxylate?
The IUPAC name of dodecyl cyclohexanecarboxylate (CID 582159) is dodecyl cyclohexanecarboxylate.
What is the SMILES notation for dodecyl cyclohexanecarboxylate?
The canonical SMILES for dodecyl cyclohexanecarboxylate is CCCCCCCCCCCCOC(=O)C1CCCCC1.
What is the InChIKey of dodecyl cyclohexanecarboxylate?
The InChIKey is VKXPLQQDMIORSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18/h18H,2-17H2,1H3.
What are the key properties of dodecyl cyclohexanecarboxylate?
dodecyl cyclohexanecarboxylate has a molecular weight of 296.50 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl cyclohexanecarboxylate is sourced from PubChem (CID 582159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).