2-[2-methyl-4-[(4Z,6Z)-6-methylocta-1,4,6-trien-2-yl]-6-oxopyrimidin-1-yl]acetic acid

C16H20N2O3 — CID 130183324

IUPAC2-[2-methyl-4-[(4Z,6Z)-6-methylocta-1,4,6-trien-2-yl]-6-oxopyrimidin-1-yl]acetic acid
SMILESC=C(C/C=C\C(C)=C/C)c1cc(=O)n(CC(=O)O)c(C)n1
InChIInChI=1S/C16H20N2O3/c1-5-11(2)7-6-8-12(3)14-9-15(19)18(10-16(20)21)13(4)17-14/h5-7,9H,3,8,10H2,1-2,4H3,(H,20,21)/b7-6-,11-5-
InChIKeyWGYQAVOELCGRBX-PDDHADQFSA-N
MW288.35 g/mol
LogP2.56
Rot. Bonds6

About 2-[2-methyl-4-[(4Z,6Z)-6-methylocta-1,4,6-trien-2-yl]-6-oxopyrimidin-1-yl]acetic acid

2-[2-methyl-4-[(4Z,6Z)-6-methylocta-1,4,6-trien-2-yl]-6-oxopyrimidin-1-yl]acetic acid (PubChem CID 130183324) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[2-methyl-4-[(4Z,6Z)-6-methylocta-1,4,6-trien-2-yl]-6-oxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[(4Z,6Z)-6-methylocta-1,4,6-trien-2-yl]-6-oxopyrimidin-1-yl]acetic acid
PubChem CID130183324
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[2-methyl-4-[(4Z,6Z)-6-methylocta-1,4,6-trien-2-yl]-6-oxopyrimidin-1-yl]acetic acid
SMILESC=C(C/C=C\C(C)=C/C)c1cc(=O)n(CC(=O)O)c(C)n1
InChIInChI=1S/C16H20N2O3/c1-5-11(2)7-6-8-12(3)14-9-15(19)18(10-16(20)21)13(4)17-14/h5-7,9H,3,8,10H2,1-2,4H3,(H,20,21)/b7-6-,11-5-
InChIKeyWGYQAVOELCGRBX-PDDHADQFSA-N
XLogP2.56
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(4Z,6Z)-6-methylocta-1,4,6-trien-2-yl]-6-oxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[2-methyl-4-[(4Z,6Z)-6-methylocta-1,4,6-trien-2-yl]-6-oxopyrimidin-1-yl]acetic acid (CID 130183324) is 2-[2-methyl-4-[(4Z,6Z)-6-methylocta-1,4,6-trien-2-yl]-6-oxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[(4Z,6Z)-6-methylocta-1,4,6-trien-2-yl]-6-oxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[(4Z,6Z)-6-methylocta-1,4,6-trien-2-yl]-6-oxopyrimidin-1-yl]acetic acid is C=C(C/C=C\C(C)=C/C)c1cc(=O)n(CC(=O)O)c(C)n1.
What is the InChIKey of 2-[2-methyl-4-[(4Z,6Z)-6-methylocta-1,4,6-trien-2-yl]-6-oxopyrimidin-1-yl]acetic acid?
The InChIKey is WGYQAVOELCGRBX-PDDHADQFSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-5-11(2)7-6-8-12(3)14-9-15(19)18(10-16(20)21)13(4)17-14/h5-7,9H,3,8,10H2,1-2,4H3,(H,20,21)/b7-6-,11-5-.
What are the key properties of 2-[2-methyl-4-[(4Z,6Z)-6-methylocta-1,4,6-trien-2-yl]-6-oxopyrimidin-1-yl]acetic acid?
2-[2-methyl-4-[(4Z,6Z)-6-methylocta-1,4,6-trien-2-yl]-6-oxopyrimidin-1-yl]acetic acid has a molecular weight of 288.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(4Z,6Z)-6-methylocta-1,4,6-trien-2-yl]-6-oxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 130183324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).