(2S)-4-oxo-4-pent-4-enoxy-2-propan-2-ylbutanoic acid

C12H20O4 — CID 58128327

IUPAC(2S)-4-oxo-4-pent-4-enoxy-2-propan-2-ylbutanoic acid
SMILESC=CCCCOC(=O)C[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H20O4/c1-4-5-6-7-16-11(13)8-10(9(2)3)12(14)15/h4,9-10H,1,5-8H2,2-3H3,(H,14,15)/t10-/m0/s1
InChIKeyLWIJFSAIVQRORG-JTQLQIEISA-N
MW228.29 g/mol
LogP2.24
Rot. Bonds8

About (2S)-4-oxo-4-pent-4-enoxy-2-propan-2-ylbutanoic acid

(2S)-4-oxo-4-pent-4-enoxy-2-propan-2-ylbutanoic acid (PubChem CID 58128327) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (2S)-4-oxo-4-pent-4-enoxy-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name(2S)-4-oxo-4-pent-4-enoxy-2-propan-2-ylbutanoic acid
PubChem CID58128327
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(2S)-4-oxo-4-pent-4-enoxy-2-propan-2-ylbutanoic acid
SMILESC=CCCCOC(=O)C[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H20O4/c1-4-5-6-7-16-11(13)8-10(9(2)3)12(14)15/h4,9-10H,1,5-8H2,2-3H3,(H,14,15)/t10-/m0/s1
InChIKeyLWIJFSAIVQRORG-JTQLQIEISA-N
XLogP2.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.24
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 (2S)-4-oxo-4-pent-4-enoxy-2-propan-2-ylbutanoic acid?
The IUPAC name of (2S)-4-oxo-4-pent-4-enoxy-2-propan-2-ylbutanoic acid (CID 58128327) is (2S)-4-oxo-4-pent-4-enoxy-2-propan-2-ylbutanoic acid.
What is the SMILES notation for (2S)-4-oxo-4-pent-4-enoxy-2-propan-2-ylbutanoic acid?
The canonical SMILES for (2S)-4-oxo-4-pent-4-enoxy-2-propan-2-ylbutanoic acid is C=CCCCOC(=O)C[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-4-oxo-4-pent-4-enoxy-2-propan-2-ylbutanoic acid?
The InChIKey is LWIJFSAIVQRORG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20O4/c1-4-5-6-7-16-11(13)8-10(9(2)3)12(14)15/h4,9-10H,1,5-8H2,2-3H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-4-oxo-4-pent-4-enoxy-2-propan-2-ylbutanoic acid?
(2S)-4-oxo-4-pent-4-enoxy-2-propan-2-ylbutanoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-oxo-4-pent-4-enoxy-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 58128327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).