5-[(1E,3E)-octa-1,3-dienyl]pyrimidine

C12H16N2 — CID 89443016

IUPAC5-[(1E,3E)-octa-1,3-dienyl]pyrimidine
SMILESCCCC/C=C/C=C/c1cncnc1
InChIInChI=1S/C12H16N2/c1-2-3-4-5-6-7-8-12-9-13-11-14-10-12/h5-11H,2-4H2,1H3/b6-5+,8-7+
InChIKeyJCULEFRSOUJEDQ-BSWSSELBSA-N
MW188.27 g/mol
LogP3.24
Rot. Bonds5

About 5-[(1E,3E)-octa-1,3-dienyl]pyrimidine

5-[(1E,3E)-octa-1,3-dienyl]pyrimidine (PubChem CID 89443016) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 5-[(1E,3E)-octa-1,3-dienyl]pyrimidine.

Molecular Properties

Compound Name5-[(1E,3E)-octa-1,3-dienyl]pyrimidine
PubChem CID89443016
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name5-[(1E,3E)-octa-1,3-dienyl]pyrimidine
SMILESCCCC/C=C/C=C/c1cncnc1
InChIInChI=1S/C12H16N2/c1-2-3-4-5-6-7-8-12-9-13-11-14-10-12/h5-11H,2-4H2,1H3/b6-5+,8-7+
InChIKeyJCULEFRSOUJEDQ-BSWSSELBSA-N
XLogP3.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3Z)-octa-1,3-dienyl]benzene
CID 154692518
5-[(E)-but-1-enyl]pyrimidine
CID 67634043
octadeca-1,3-dienylbenzene
CID 54155436
[(1E,3E)-undeca-1,3-dienyl]benzene
CID 10633133
(5E,7E)-hexadeca-5,7-diene
CID 13032294
(5Z,7Z)-pentadeca-5,7-diene
CID 14270938
(3Z,5E)-1-chlorodeca-1,3,5-triene
CID 138968587
2-octa-1,3-dienylphenol
CID 54092888
3-pyrimidin-5-ylprop-2-en-1-amine
CID 54428386
magnesium;(4Z,6E)-undeca-4,6-diene;iodide
CID 170549986
5-(2-ethoxyethenyl)pyrimidine
CID 66977990
(22E)-heptatetraconta-22,24-diene
CID 56629131

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E)-octa-1,3-dienyl]pyrimidine?
The IUPAC name of 5-[(1E,3E)-octa-1,3-dienyl]pyrimidine (CID 89443016) is 5-[(1E,3E)-octa-1,3-dienyl]pyrimidine.
What is the SMILES notation for 5-[(1E,3E)-octa-1,3-dienyl]pyrimidine?
The canonical SMILES for 5-[(1E,3E)-octa-1,3-dienyl]pyrimidine is CCCC/C=C/C=C/c1cncnc1.
What is the InChIKey of 5-[(1E,3E)-octa-1,3-dienyl]pyrimidine?
The InChIKey is JCULEFRSOUJEDQ-BSWSSELBSA-N. The full InChI is InChI=1S/C12H16N2/c1-2-3-4-5-6-7-8-12-9-13-11-14-10-12/h5-11H,2-4H2,1H3/b6-5+,8-7+.
What are the key properties of 5-[(1E,3E)-octa-1,3-dienyl]pyrimidine?
5-[(1E,3E)-octa-1,3-dienyl]pyrimidine has a molecular weight of 188.27 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-octa-1,3-dienyl]pyrimidine is sourced from PubChem (CID 89443016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).