2-but-2-enoxy-4-methoxy-2,4-dimethylpentanoic acid

C12H22O4 — CID 115000888

IUPAC2-but-2-enoxy-4-methoxy-2,4-dimethylpentanoic acid
SMILESCC=CCOC(C)(CC(C)(C)OC)C(=O)O
InChIInChI=1S/C12H22O4/c1-6-7-8-16-12(4,10(13)14)9-11(2,3)15-5/h6-7H,8-9H2,1-5H3,(H,13,14)
InChIKeyBWABKVMLWOHVKU-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.24
Rot. Bonds7

About 2-but-2-enoxy-4-methoxy-2,4-dimethylpentanoic acid

2-but-2-enoxy-4-methoxy-2,4-dimethylpentanoic acid (PubChem CID 115000888) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-but-2-enoxy-4-methoxy-2,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-but-2-enoxy-4-methoxy-2,4-dimethylpentanoic acid
PubChem CID115000888
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-but-2-enoxy-4-methoxy-2,4-dimethylpentanoic acid
SMILESCC=CCOC(C)(CC(C)(C)OC)C(=O)O
InChIInChI=1S/C12H22O4/c1-6-7-8-16-12(4,10(13)14)9-11(2,3)15-5/h6-7H,8-9H2,1-5H3,(H,13,14)
InChIKeyBWABKVMLWOHVKU-UHFFFAOYSA-N
XLogP2.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.24
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 2-but-2-enoxy-4-methoxy-2,4-dimethylpentanoic acid?
The IUPAC name of 2-but-2-enoxy-4-methoxy-2,4-dimethylpentanoic acid (CID 115000888) is 2-but-2-enoxy-4-methoxy-2,4-dimethylpentanoic acid.
What is the SMILES notation for 2-but-2-enoxy-4-methoxy-2,4-dimethylpentanoic acid?
The canonical SMILES for 2-but-2-enoxy-4-methoxy-2,4-dimethylpentanoic acid is CC=CCOC(C)(CC(C)(C)OC)C(=O)O.
What is the InChIKey of 2-but-2-enoxy-4-methoxy-2,4-dimethylpentanoic acid?
The InChIKey is BWABKVMLWOHVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-6-7-8-16-12(4,10(13)14)9-11(2,3)15-5/h6-7H,8-9H2,1-5H3,(H,13,14).
What are the key properties of 2-but-2-enoxy-4-methoxy-2,4-dimethylpentanoic acid?
2-but-2-enoxy-4-methoxy-2,4-dimethylpentanoic acid has a molecular weight of 230.30 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enoxy-4-methoxy-2,4-dimethylpentanoic acid is sourced from PubChem (CID 115000888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).