(3Z,5Z)-4-methyl-7-pyrimidin-2-ylocta-3,5,7-trienoic acid

C13H14N2O2 — CID 118147446

IUPAC(3Z,5Z)-4-methyl-7-pyrimidin-2-ylocta-3,5,7-trienoic acid
SMILESC=C(/C=C\C(C)=C/CC(=O)O)c1ncccn1
InChIInChI=1S/C13H14N2O2/c1-10(5-7-12(16)17)4-6-11(2)13-14-8-3-9-15-13/h3-6,8-9H,2,7H2,1H3,(H,16,17)/b6-4-,10-5-
InChIKeyABKHVNUOSYIXLC-TYASGOSFSA-N
MW230.27 g/mol
LogP2.47
Rot. Bonds5

About (3Z,5Z)-4-methyl-7-pyrimidin-2-ylocta-3,5,7-trienoic acid

(3Z,5Z)-4-methyl-7-pyrimidin-2-ylocta-3,5,7-trienoic acid (PubChem CID 118147446) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (3Z,5Z)-4-methyl-7-pyrimidin-2-ylocta-3,5,7-trienoic acid.

Molecular Properties

Compound Name(3Z,5Z)-4-methyl-7-pyrimidin-2-ylocta-3,5,7-trienoic acid
PubChem CID118147446
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(3Z,5Z)-4-methyl-7-pyrimidin-2-ylocta-3,5,7-trienoic acid
SMILESC=C(/C=C\C(C)=C/CC(=O)O)c1ncccn1
InChIInChI=1S/C13H14N2O2/c1-10(5-7-12(16)17)4-6-11(2)13-14-8-3-9-15-13/h3-6,8-9H,2,7H2,1H3,(H,16,17)/b6-4-,10-5-
InChIKeyABKHVNUOSYIXLC-TYASGOSFSA-N
XLogP2.47
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-4-methyl-7-pyrimidin-2-ylocta-3,5,7-trienoic acid?
The IUPAC name of (3Z,5Z)-4-methyl-7-pyrimidin-2-ylocta-3,5,7-trienoic acid (CID 118147446) is (3Z,5Z)-4-methyl-7-pyrimidin-2-ylocta-3,5,7-trienoic acid.
What is the SMILES notation for (3Z,5Z)-4-methyl-7-pyrimidin-2-ylocta-3,5,7-trienoic acid?
The canonical SMILES for (3Z,5Z)-4-methyl-7-pyrimidin-2-ylocta-3,5,7-trienoic acid is C=C(/C=C\C(C)=C/CC(=O)O)c1ncccn1.
What is the InChIKey of (3Z,5Z)-4-methyl-7-pyrimidin-2-ylocta-3,5,7-trienoic acid?
The InChIKey is ABKHVNUOSYIXLC-TYASGOSFSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-10(5-7-12(16)17)4-6-11(2)13-14-8-3-9-15-13/h3-6,8-9H,2,7H2,1H3,(H,16,17)/b6-4-,10-5-.
What are the key properties of (3Z,5Z)-4-methyl-7-pyrimidin-2-ylocta-3,5,7-trienoic acid?
(3Z,5Z)-4-methyl-7-pyrimidin-2-ylocta-3,5,7-trienoic acid has a molecular weight of 230.27 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-4-methyl-7-pyrimidin-2-ylocta-3,5,7-trienoic acid is sourced from PubChem (CID 118147446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).