(2R)-2-(2-oxo-2-pent-4-enoxyethyl)hexanoic acid

C13H22O4 — CID 58128207

IUPAC(2R)-2-(2-oxo-2-pent-4-enoxyethyl)hexanoic acid
SMILESC=CCCCOC(=O)CC(CCCC)C(=O)O
InChIInChI=1S/C13H22O4/c1-3-5-7-9-17-12(14)10-11(13(15)16)8-6-4-2/h3,11H,1,4-10H2,2H3,(H,15,16)
InChIKeyFYRNKHRFIORTRM-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.78
Rot. Bonds10

About (2R)-2-(2-oxo-2-pent-4-enoxyethyl)hexanoic acid

(2R)-2-(2-oxo-2-pent-4-enoxyethyl)hexanoic acid (PubChem CID 58128207) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (2R)-2-(2-oxo-2-pent-4-enoxyethyl)hexanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-oxo-2-pent-4-enoxyethyl)hexanoic acid
PubChem CID58128207
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(2R)-2-(2-oxo-2-pent-4-enoxyethyl)hexanoic acid
SMILESC=CCCCOC(=O)CC(CCCC)C(=O)O
InChIInChI=1S/C13H22O4/c1-3-5-7-9-17-12(14)10-11(13(15)16)8-6-4-2/h3,11H,1,4-10H2,2H3,(H,15,16)
InChIKeyFYRNKHRFIORTRM-UHFFFAOYSA-N
XLogP2.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-oxo-2-pent-4-enoxyethyl)hexanoic acid?
The IUPAC name of (2R)-2-(2-oxo-2-pent-4-enoxyethyl)hexanoic acid (CID 58128207) is (2R)-2-(2-oxo-2-pent-4-enoxyethyl)hexanoic acid.
What is the SMILES notation for (2R)-2-(2-oxo-2-pent-4-enoxyethyl)hexanoic acid?
The canonical SMILES for (2R)-2-(2-oxo-2-pent-4-enoxyethyl)hexanoic acid is C=CCCCOC(=O)CC(CCCC)C(=O)O.
What is the InChIKey of (2R)-2-(2-oxo-2-pent-4-enoxyethyl)hexanoic acid?
The InChIKey is FYRNKHRFIORTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-5-7-9-17-12(14)10-11(13(15)16)8-6-4-2/h3,11H,1,4-10H2,2H3,(H,15,16).
What are the key properties of (2R)-2-(2-oxo-2-pent-4-enoxyethyl)hexanoic acid?
(2R)-2-(2-oxo-2-pent-4-enoxyethyl)hexanoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-oxo-2-pent-4-enoxyethyl)hexanoic acid is sourced from PubChem (CID 58128207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).