tridecan-2-yl cyclohexanecarboxylate

C20H38O2 — CID 557833

IUPACtridecan-2-yl cyclohexanecarboxylate
SMILESCCCCCCCCCCCC(C)OC(=O)C1CCCCC1
InChIInChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-12-15-18(2)22-20(21)19-16-13-11-14-17-19/h18-19H,3-17H2,1-2H3
InChIKeyUAFSKXYYZRXXET-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.42
Rot. Bonds12

About tridecan-2-yl cyclohexanecarboxylate

tridecan-2-yl cyclohexanecarboxylate (PubChem CID 557833) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is tridecan-2-yl cyclohexanecarboxylate.

Molecular Properties

Compound Nametridecan-2-yl cyclohexanecarboxylate
PubChem CID557833
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Nametridecan-2-yl cyclohexanecarboxylate
SMILESCCCCCCCCCCCC(C)OC(=O)C1CCCCC1
InChIInChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-12-15-18(2)22-20(21)19-16-13-11-14-17-19/h18-19H,3-17H2,1-2H3
InChIKeyUAFSKXYYZRXXET-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
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 tridecan-2-yl cyclohexanecarboxylate?
The IUPAC name of tridecan-2-yl cyclohexanecarboxylate (CID 557833) is tridecan-2-yl cyclohexanecarboxylate.
What is the SMILES notation for tridecan-2-yl cyclohexanecarboxylate?
The canonical SMILES for tridecan-2-yl cyclohexanecarboxylate is CCCCCCCCCCCC(C)OC(=O)C1CCCCC1.
What is the InChIKey of tridecan-2-yl cyclohexanecarboxylate?
The InChIKey is UAFSKXYYZRXXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-12-15-18(2)22-20(21)19-16-13-11-14-17-19/h18-19H,3-17H2,1-2H3.
What are the key properties of tridecan-2-yl cyclohexanecarboxylate?
tridecan-2-yl cyclohexanecarboxylate has a molecular weight of 310.52 g/mol, XLogP of 6.42, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-2-yl cyclohexanecarboxylate is sourced from PubChem (CID 557833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).