(2S)-3,3-dimethyl-2-(2-oxo-2-pent-4-enoxyethyl)butanoic acid

C13H22O4 — CID 58128102

IUPAC(2S)-3,3-dimethyl-2-(2-oxo-2-pent-4-enoxyethyl)butanoic acid
SMILESC=CCCCOC(=O)CC(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H22O4/c1-5-6-7-8-17-11(14)9-10(12(15)16)13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,15,16)
InChIKeyUZMGYSFFPYJUFW-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.63
Rot. Bonds7

About (2S)-3,3-dimethyl-2-(2-oxo-2-pent-4-enoxyethyl)butanoic acid

(2S)-3,3-dimethyl-2-(2-oxo-2-pent-4-enoxyethyl)butanoic acid (PubChem CID 58128102) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(2-oxo-2-pent-4-enoxyethyl)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(2-oxo-2-pent-4-enoxyethyl)butanoic acid
PubChem CID58128102
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(2S)-3,3-dimethyl-2-(2-oxo-2-pent-4-enoxyethyl)butanoic acid
SMILESC=CCCCOC(=O)CC(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H22O4/c1-5-6-7-8-17-11(14)9-10(12(15)16)13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,15,16)
InChIKeyUZMGYSFFPYJUFW-UHFFFAOYSA-N
XLogP2.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.63
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)-3,3-dimethyl-2-(2-oxo-2-pent-4-enoxyethyl)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(2-oxo-2-pent-4-enoxyethyl)butanoic acid (CID 58128102) is (2S)-3,3-dimethyl-2-(2-oxo-2-pent-4-enoxyethyl)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(2-oxo-2-pent-4-enoxyethyl)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(2-oxo-2-pent-4-enoxyethyl)butanoic acid is C=CCCCOC(=O)CC(C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-(2-oxo-2-pent-4-enoxyethyl)butanoic acid?
The InChIKey is UZMGYSFFPYJUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-6-7-8-17-11(14)9-10(12(15)16)13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,15,16).
What are the key properties of (2S)-3,3-dimethyl-2-(2-oxo-2-pent-4-enoxyethyl)butanoic acid?
(2S)-3,3-dimethyl-2-(2-oxo-2-pent-4-enoxyethyl)butanoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(2-oxo-2-pent-4-enoxyethyl)butanoic acid is sourced from PubChem (CID 58128102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).