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

C15H24O4 — CID 134142521

IUPAC(2S)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid
SMILESCCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O
InChIInChI=1S/C15H24O4/c1-3-4-5-6-7-8-9-10-12-13(14(16)17)11(2)15(18)19-12/h12H,3-10H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyFXQGGQUWZHGTKD-LBPRGKRZSA-N
MW268.35 g/mol
LogP3.45
Rot. Bonds9

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

(2S)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid (PubChem CID 134142521) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (2S)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid
PubChem CID134142521
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(2S)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid
SMILESCCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O
InChIInChI=1S/C15H24O4/c1-3-4-5-6-7-8-9-10-12-13(14(16)17)11(2)15(18)19-12/h12H,3-10H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyFXQGGQUWZHGTKD-LBPRGKRZSA-N
XLogP3.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.45
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)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid?
The IUPAC name of (2S)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid (CID 134142521) is (2S)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid.
What is the SMILES notation for (2S)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid?
The canonical SMILES for (2S)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid is CCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid?
The InChIKey is FXQGGQUWZHGTKD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24O4/c1-3-4-5-6-7-8-9-10-12-13(14(16)17)11(2)15(18)19-12/h12H,3-10H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid?
(2S)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid has a molecular weight of 268.35 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid is sourced from PubChem (CID 134142521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).