(2S)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid

C15H26O4 — CID 58128277

IUPAC(2S)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid
SMILESC=CCC(C)(C)COC(=O)CC(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H26O4/c1-7-8-15(5,6)10-19-12(16)9-11(13(17)18)14(2,3)4/h7,11H,1,8-10H2,2-6H3,(H,17,18)
InChIKeyLEKPIAOGOWMHAI-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.27
Rot. Bonds7

About (2S)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid

(2S)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid (PubChem CID 58128277) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2S)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid
PubChem CID58128277
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(2S)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid
SMILESC=CCC(C)(C)COC(=O)CC(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H26O4/c1-7-8-15(5,6)10-19-12(16)9-11(13(17)18)14(2,3)4/h7,11H,1,8-10H2,2-6H3,(H,17,18)
InChIKeyLEKPIAOGOWMHAI-UHFFFAOYSA-N
XLogP3.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid (CID 58128277) is (2S)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid is C=CCC(C)(C)COC(=O)CC(C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid?
The InChIKey is LEKPIAOGOWMHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-7-8-15(5,6)10-19-12(16)9-11(13(17)18)14(2,3)4/h7,11H,1,8-10H2,2-6H3,(H,17,18).
What are the key properties of (2S)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid?
(2S)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid has a molecular weight of 270.37 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 58128277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).