3-[(2S,3S)-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-5-yl]propanoic acid

C14H18O4 — CID 146683305

IUPAC3-[(2S,3S)-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-5-yl]propanoic acid
SMILESC/C=C/C=C/[C@@H]1OC(=O)C(CCC(=O)O)=C[C@@H]1C
InChIInChI=1S/C14H18O4/c1-3-4-5-6-12-10(2)9-11(14(17)18-12)7-8-13(15)16/h3-6,9-10,12H,7-8H2,1-2H3,(H,15,16)/b4-3+,6-5+/t10-,12-/m0/s1
InChIKeyHOICLNORVYVWEJ-VEAKIABCSA-N
MW250.29 g/mol
LogP2.47
Rot. Bonds5

About 3-[(2S,3S)-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-5-yl]propanoic acid

3-[(2S,3S)-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-5-yl]propanoic acid (PubChem CID 146683305) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-[(2S,3S)-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3S)-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-5-yl]propanoic acid
PubChem CID146683305
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-[(2S,3S)-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-5-yl]propanoic acid
SMILESC/C=C/C=C/[C@@H]1OC(=O)C(CCC(=O)O)=C[C@@H]1C
InChIInChI=1S/C14H18O4/c1-3-4-5-6-12-10(2)9-11(14(17)18-12)7-8-13(15)16/h3-6,9-10,12H,7-8H2,1-2H3,(H,15,16)/b4-3+,6-5+/t10-,12-/m0/s1
InChIKeyHOICLNORVYVWEJ-VEAKIABCSA-N
XLogP2.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
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 3-[(2S,3S)-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-5-yl]propanoic acid?
The IUPAC name of 3-[(2S,3S)-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-5-yl]propanoic acid (CID 146683305) is 3-[(2S,3S)-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-5-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,3S)-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-5-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3S)-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-5-yl]propanoic acid is C/C=C/C=C/[C@@H]1OC(=O)C(CCC(=O)O)=C[C@@H]1C.
What is the InChIKey of 3-[(2S,3S)-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-5-yl]propanoic acid?
The InChIKey is HOICLNORVYVWEJ-VEAKIABCSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-4-5-6-12-10(2)9-11(14(17)18-12)7-8-13(15)16/h3-6,9-10,12H,7-8H2,1-2H3,(H,15,16)/b4-3+,6-5+/t10-,12-/m0/s1.
What are the key properties of 3-[(2S,3S)-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-5-yl]propanoic acid?
3-[(2S,3S)-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-5-yl]propanoic acid has a molecular weight of 250.29 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 3-[(2S,3S)-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-5-yl]propanoic acid is sourced from PubChem (CID 146683305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).