(2R,3E,5E)-2-ethyl-4-methyl-6-(5-methyl-6-oxopyran-2-yl)hexa-3,5-dienoic acid

C15H18O4 — CID 156581163

IUPAC(2R,3E,5E)-2-ethyl-4-methyl-6-(5-methyl-6-oxopyran-2-yl)hexa-3,5-dienoic acid
SMILESCC[C@H](/C=C(C)/C=C/c1ccc(C)c(=O)o1)C(=O)O
InChIInChI=1S/C15H18O4/c1-4-12(14(16)17)9-10(2)5-7-13-8-6-11(3)15(18)19-13/h5-9,12H,4H2,1-3H3,(H,16,17)/b7-5+,10-9+/t12-/m1/s1
InChIKeyVVFDSTJZTMWWEW-BBADGORWSA-N
MW262.31 g/mol
LogP3.02
Rot. Bonds5

About (2R,3E,5E)-2-ethyl-4-methyl-6-(5-methyl-6-oxopyran-2-yl)hexa-3,5-dienoic acid

(2R,3E,5E)-2-ethyl-4-methyl-6-(5-methyl-6-oxopyran-2-yl)hexa-3,5-dienoic acid (PubChem CID 156581163) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (2R,3E,5E)-2-ethyl-4-methyl-6-(5-methyl-6-oxopyran-2-yl)hexa-3,5-dienoic acid.

Molecular Properties

Compound Name(2R,3E,5E)-2-ethyl-4-methyl-6-(5-methyl-6-oxopyran-2-yl)hexa-3,5-dienoic acid
PubChem CID156581163
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(2R,3E,5E)-2-ethyl-4-methyl-6-(5-methyl-6-oxopyran-2-yl)hexa-3,5-dienoic acid
SMILESCC[C@H](/C=C(C)/C=C/c1ccc(C)c(=O)o1)C(=O)O
InChIInChI=1S/C15H18O4/c1-4-12(14(16)17)9-10(2)5-7-13-8-6-11(3)15(18)19-13/h5-9,12H,4H2,1-3H3,(H,16,17)/b7-5+,10-9+/t12-/m1/s1
InChIKeyVVFDSTJZTMWWEW-BBADGORWSA-N
XLogP3.02
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3E,5E)-2-ethyl-4-methyl-6-(5-methyl-6-oxopyran-2-yl)hexa-3,5-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3E,5E)-2-ethyl-4-methyl-6-(5-methyl-6-oxopyran-2-yl)hexa-3,5-dienoic acid?
The IUPAC name of (2R,3E,5E)-2-ethyl-4-methyl-6-(5-methyl-6-oxopyran-2-yl)hexa-3,5-dienoic acid (CID 156581163) is (2R,3E,5E)-2-ethyl-4-methyl-6-(5-methyl-6-oxopyran-2-yl)hexa-3,5-dienoic acid.
What is the SMILES notation for (2R,3E,5E)-2-ethyl-4-methyl-6-(5-methyl-6-oxopyran-2-yl)hexa-3,5-dienoic acid?
The canonical SMILES for (2R,3E,5E)-2-ethyl-4-methyl-6-(5-methyl-6-oxopyran-2-yl)hexa-3,5-dienoic acid is CC[C@H](/C=C(C)/C=C/c1ccc(C)c(=O)o1)C(=O)O.
What is the InChIKey of (2R,3E,5E)-2-ethyl-4-methyl-6-(5-methyl-6-oxopyran-2-yl)hexa-3,5-dienoic acid?
The InChIKey is VVFDSTJZTMWWEW-BBADGORWSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-12(14(16)17)9-10(2)5-7-13-8-6-11(3)15(18)19-13/h5-9,12H,4H2,1-3H3,(H,16,17)/b7-5+,10-9+/t12-/m1/s1.
What are the key properties of (2R,3E,5E)-2-ethyl-4-methyl-6-(5-methyl-6-oxopyran-2-yl)hexa-3,5-dienoic acid?
(2R,3E,5E)-2-ethyl-4-methyl-6-(5-methyl-6-oxopyran-2-yl)hexa-3,5-dienoic acid has a molecular weight of 262.31 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E,5E)-2-ethyl-4-methyl-6-(5-methyl-6-oxopyran-2-yl)hexa-3,5-dienoic acid is sourced from PubChem (CID 156581163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).