(2S)-2-heptyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid

C13H20O4 — CID 134157734

IUPAC(2S)-2-heptyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid
SMILESCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O
InChIInChI=1S/C13H20O4/c1-3-4-5-6-7-8-10-11(12(14)15)9(2)13(16)17-10/h10H,3-8H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyCBCVZEKBSIPAJY-JTQLQIEISA-N
MW240.30 g/mol
LogP2.67
Rot. Bonds7

About (2S)-2-heptyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid

(2S)-2-heptyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid (PubChem CID 134157734) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2S)-2-heptyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-heptyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid
PubChem CID134157734
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(2S)-2-heptyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid
SMILESCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O
InChIInChI=1S/C13H20O4/c1-3-4-5-6-7-8-10-11(12(14)15)9(2)13(16)17-10/h10H,3-8H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyCBCVZEKBSIPAJY-JTQLQIEISA-N
XLogP2.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-heptyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid?
The IUPAC name of (2S)-2-heptyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid (CID 134157734) is (2S)-2-heptyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid.
What is the SMILES notation for (2S)-2-heptyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid?
The canonical SMILES for (2S)-2-heptyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid is CCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O.
What is the InChIKey of (2S)-2-heptyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid?
The InChIKey is CBCVZEKBSIPAJY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20O4/c1-3-4-5-6-7-8-10-11(12(14)15)9(2)13(16)17-10/h10H,3-8H2,1-2H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-heptyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid?
(2S)-2-heptyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-heptyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid is sourced from PubChem (CID 134157734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).