(Z)-1-pyrimidin-4-ylheptadec-8-en-1-one

C21H34N2O — CID 44589287

IUPAC(Z)-1-pyrimidin-4-ylheptadec-8-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCC(=O)c1ccncn1
InChIInChI=1S/C21H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24)20-17-18-22-19-23-20/h9-10,17-19H,2-8,11-16H2,1H3/b10-9-
InChIKeyUJLXBEVSACANKM-KTKRTIGZSA-N
MW330.52 g/mol
LogP6.31
Rot. Bonds15

About (Z)-1-pyrimidin-4-ylheptadec-8-en-1-one

(Z)-1-pyrimidin-4-ylheptadec-8-en-1-one (PubChem CID 44589287) has the molecular formula C21H34N2O and a molecular weight of 330.52 g/mol. Its IUPAC name is (Z)-1-pyrimidin-4-ylheptadec-8-en-1-one.

Molecular Properties

Compound Name(Z)-1-pyrimidin-4-ylheptadec-8-en-1-one
PubChem CID44589287
Molecular FormulaC21H34N2O
Molecular Weight330.52 g/mol
Exact Mass330.27
IUPAC Name(Z)-1-pyrimidin-4-ylheptadec-8-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCC(=O)c1ccncn1
InChIInChI=1S/C21H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24)20-17-18-22-19-23-20/h9-10,17-19H,2-8,11-16H2,1H3/b10-9-
InChIKeyUJLXBEVSACANKM-KTKRTIGZSA-N
XLogP6.31
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.52
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-pyrimidin-4-ylheptadec-8-en-1-one?
The IUPAC name of (Z)-1-pyrimidin-4-ylheptadec-8-en-1-one (CID 44589287) is (Z)-1-pyrimidin-4-ylheptadec-8-en-1-one.
What is the SMILES notation for (Z)-1-pyrimidin-4-ylheptadec-8-en-1-one?
The canonical SMILES for (Z)-1-pyrimidin-4-ylheptadec-8-en-1-one is CCCCCCCC/C=C\CCCCCCC(=O)c1ccncn1.
What is the InChIKey of (Z)-1-pyrimidin-4-ylheptadec-8-en-1-one?
The InChIKey is UJLXBEVSACANKM-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24)20-17-18-22-19-23-20/h9-10,17-19H,2-8,11-16H2,1H3/b10-9-.
What are the key properties of (Z)-1-pyrimidin-4-ylheptadec-8-en-1-one?
(Z)-1-pyrimidin-4-ylheptadec-8-en-1-one has a molecular weight of 330.52 g/mol, XLogP of 6.31, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-pyrimidin-4-ylheptadec-8-en-1-one is sourced from PubChem (CID 44589287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).