4-methyl-3-[2-(oxan-2-yloxy)ethyl]pent-2-enoic acid

C13H22O4 — CID 123385268

IUPAC4-methyl-3-[2-(oxan-2-yloxy)ethyl]pent-2-enoic acid
SMILESCC(C)C(=CC(=O)O)CCOC1CCCCO1
InChIInChI=1S/C13H22O4/c1-10(2)11(9-12(14)15)6-8-17-13-5-3-4-7-16-13/h9-10,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyGIWRRIKKVWSZHC-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.59
Rot. Bonds6

About 4-methyl-3-[2-(oxan-2-yloxy)ethyl]pent-2-enoic acid

4-methyl-3-[2-(oxan-2-yloxy)ethyl]pent-2-enoic acid (PubChem CID 123385268) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-methyl-3-[2-(oxan-2-yloxy)ethyl]pent-2-enoic acid.

Molecular Properties

Compound Name4-methyl-3-[2-(oxan-2-yloxy)ethyl]pent-2-enoic acid
PubChem CID123385268
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name4-methyl-3-[2-(oxan-2-yloxy)ethyl]pent-2-enoic acid
SMILESCC(C)C(=CC(=O)O)CCOC1CCCCO1
InChIInChI=1S/C13H22O4/c1-10(2)11(9-12(14)15)6-8-17-13-5-3-4-7-16-13/h9-10,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyGIWRRIKKVWSZHC-UHFFFAOYSA-N
XLogP2.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(oxan-2-yloxy)ethyl]pent-2-enoic acid?
The IUPAC name of 4-methyl-3-[2-(oxan-2-yloxy)ethyl]pent-2-enoic acid (CID 123385268) is 4-methyl-3-[2-(oxan-2-yloxy)ethyl]pent-2-enoic acid.
What is the SMILES notation for 4-methyl-3-[2-(oxan-2-yloxy)ethyl]pent-2-enoic acid?
The canonical SMILES for 4-methyl-3-[2-(oxan-2-yloxy)ethyl]pent-2-enoic acid is CC(C)C(=CC(=O)O)CCOC1CCCCO1.
What is the InChIKey of 4-methyl-3-[2-(oxan-2-yloxy)ethyl]pent-2-enoic acid?
The InChIKey is GIWRRIKKVWSZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-10(2)11(9-12(14)15)6-8-17-13-5-3-4-7-16-13/h9-10,13H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 4-methyl-3-[2-(oxan-2-yloxy)ethyl]pent-2-enoic acid?
4-methyl-3-[2-(oxan-2-yloxy)ethyl]pent-2-enoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(oxan-2-yloxy)ethyl]pent-2-enoic acid is sourced from PubChem (CID 123385268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).