5-octyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one

C26H40N2O — CID 70366601

IUPAC5-octyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one
SMILESCCCCCCCCC1=CC=C(c2ncc(CCCCCCCC)cn2)C(=O)C1
InChIInChI=1S/C26H40N2O/c1-3-5-7-9-11-13-15-22-17-18-24(25(29)19-22)26-27-20-23(21-28-26)16-14-12-10-8-6-4-2/h17-18,20-21H,3-16,19H2,1-2H3
InChIKeyAHCQBLQZCLDNBJ-UHFFFAOYSA-N
MW396.62 g/mol
LogP7.41
Rot. Bonds15

About 5-octyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one

5-octyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one (PubChem CID 70366601) has the molecular formula C26H40N2O and a molecular weight of 396.62 g/mol. Its IUPAC name is 5-octyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-octyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one
PubChem CID70366601
Molecular FormulaC26H40N2O
Molecular Weight396.62 g/mol
Exact Mass396.31
IUPAC Name5-octyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one
SMILESCCCCCCCCC1=CC=C(c2ncc(CCCCCCCC)cn2)C(=O)C1
InChIInChI=1S/C26H40N2O/c1-3-5-7-9-11-13-15-22-17-18-24(25(29)19-22)26-27-20-23(21-28-26)16-14-12-10-8-6-4-2/h17-18,20-21H,3-16,19H2,1-2H3
InChIKeyAHCQBLQZCLDNBJ-UHFFFAOYSA-N
XLogP7.41
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-octyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 5-octyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one (CID 70366601) is 5-octyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-octyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-octyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one is CCCCCCCCC1=CC=C(c2ncc(CCCCCCCC)cn2)C(=O)C1.
What is the InChIKey of 5-octyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one?
The InChIKey is AHCQBLQZCLDNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O/c1-3-5-7-9-11-13-15-22-17-18-24(25(29)19-22)26-27-20-23(21-28-26)16-14-12-10-8-6-4-2/h17-18,20-21H,3-16,19H2,1-2H3.
What are the key properties of 5-octyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one?
5-octyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one has a molecular weight of 396.62 g/mol, XLogP of 7.41, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 70366601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).