(2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoic acid

C12H16O4 — CID 163016860

IUPAC(2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoic acid
SMILESCC(C)=CC[C@@H](CC1=CC(=O)OC1)C(=O)O
InChIInChI=1S/C12H16O4/c1-8(2)3-4-10(12(14)15)5-9-6-11(13)16-7-9/h3,6,10H,4-5,7H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyXXPVXRYPOYQVHN-JTQLQIEISA-N
MW224.26 g/mol
LogP1.92
Rot. Bonds5

About (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoic acid

(2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoic acid (PubChem CID 163016860) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoic acid.

Molecular Properties

Compound Name(2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoic acid
PubChem CID163016860
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoic acid
SMILESCC(C)=CC[C@@H](CC1=CC(=O)OC1)C(=O)O
InChIInChI=1S/C12H16O4/c1-8(2)3-4-10(12(14)15)5-9-6-11(13)16-7-9/h3,6,10H,4-5,7H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyXXPVXRYPOYQVHN-JTQLQIEISA-N
XLogP1.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoic acid?
The IUPAC name of (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoic acid (CID 163016860) is (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoic acid.
What is the SMILES notation for (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoic acid?
The canonical SMILES for (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoic acid is CC(C)=CC[C@@H](CC1=CC(=O)OC1)C(=O)O.
What is the InChIKey of (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoic acid?
The InChIKey is XXPVXRYPOYQVHN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16O4/c1-8(2)3-4-10(12(14)15)5-9-6-11(13)16-7-9/h3,6,10H,4-5,7H2,1-2H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoic acid?
(2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoic acid is sourced from PubChem (CID 163016860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).