(2-octylpyrimidin-5-yl) 4-heptylcyclohexane-1-carboxylate

C26H44N2O2 — CID 66584671

IUPAC(2-octylpyrimidin-5-yl) 4-heptylcyclohexane-1-carboxylate
SMILESCCCCCCCCc1ncc(OC(=O)C2CCC(CCCCCCC)CC2)cn1
InChIInChI=1S/C26H44N2O2/c1-3-5-7-9-11-13-15-25-27-20-24(21-28-25)30-26(29)23-18-16-22(17-19-23)14-12-10-8-6-4-2/h20-23H,3-19H2,1-2H3
InChIKeyMCJLESQYNVIUHB-UHFFFAOYSA-N
MW416.65 g/mol
LogP7.45
Rot. Bonds15

About (2-octylpyrimidin-5-yl) 4-heptylcyclohexane-1-carboxylate

(2-octylpyrimidin-5-yl) 4-heptylcyclohexane-1-carboxylate (PubChem CID 66584671) has the molecular formula C26H44N2O2 and a molecular weight of 416.65 g/mol. Its IUPAC name is (2-octylpyrimidin-5-yl) 4-heptylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-octylpyrimidin-5-yl) 4-heptylcyclohexane-1-carboxylate
PubChem CID66584671
Molecular FormulaC26H44N2O2
Molecular Weight416.65 g/mol
Exact Mass416.34
IUPAC Name(2-octylpyrimidin-5-yl) 4-heptylcyclohexane-1-carboxylate
SMILESCCCCCCCCc1ncc(OC(=O)C2CCC(CCCCCCC)CC2)cn1
InChIInChI=1S/C26H44N2O2/c1-3-5-7-9-11-13-15-25-27-20-24(21-28-25)30-26(29)23-18-16-22(17-19-23)14-12-10-8-6-4-2/h20-23H,3-19H2,1-2H3
InChIKeyMCJLESQYNVIUHB-UHFFFAOYSA-N
XLogP7.45
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2-octylpyrimidin-5-yl) 4-heptylcyclohexane-1-carboxylate?
The IUPAC name of (2-octylpyrimidin-5-yl) 4-heptylcyclohexane-1-carboxylate (CID 66584671) is (2-octylpyrimidin-5-yl) 4-heptylcyclohexane-1-carboxylate.
What is the SMILES notation for (2-octylpyrimidin-5-yl) 4-heptylcyclohexane-1-carboxylate?
The canonical SMILES for (2-octylpyrimidin-5-yl) 4-heptylcyclohexane-1-carboxylate is CCCCCCCCc1ncc(OC(=O)C2CCC(CCCCCCC)CC2)cn1.
What is the InChIKey of (2-octylpyrimidin-5-yl) 4-heptylcyclohexane-1-carboxylate?
The InChIKey is MCJLESQYNVIUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O2/c1-3-5-7-9-11-13-15-25-27-20-24(21-28-25)30-26(29)23-18-16-22(17-19-23)14-12-10-8-6-4-2/h20-23H,3-19H2,1-2H3.
What are the key properties of (2-octylpyrimidin-5-yl) 4-heptylcyclohexane-1-carboxylate?
(2-octylpyrimidin-5-yl) 4-heptylcyclohexane-1-carboxylate has a molecular weight of 416.65 g/mol, XLogP of 7.45, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octylpyrimidin-5-yl) 4-heptylcyclohexane-1-carboxylate is sourced from PubChem (CID 66584671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).