(E)-4-hexanoyloxy-3,4-dimethylpent-2-enoic acid

C13H22O4 — CID 21291072

IUPAC(E)-4-hexanoyloxy-3,4-dimethylpent-2-enoic acid
SMILESCCCCCC(=O)OC(C)(C)/C(C)=C/C(=O)O
InChIInChI=1S/C13H22O4/c1-5-6-7-8-12(16)17-13(3,4)10(2)9-11(14)15/h9H,5-8H2,1-4H3,(H,14,15)/b10-9+
InChIKeyJSXAREPMFMDEPF-MDZDMXLPSA-N
MW242.31 g/mol
LogP2.92
Rot. Bonds7

About (E)-4-hexanoyloxy-3,4-dimethylpent-2-enoic acid

(E)-4-hexanoyloxy-3,4-dimethylpent-2-enoic acid (PubChem CID 21291072) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (E)-4-hexanoyloxy-3,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-hexanoyloxy-3,4-dimethylpent-2-enoic acid
PubChem CID21291072
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(E)-4-hexanoyloxy-3,4-dimethylpent-2-enoic acid
SMILESCCCCCC(=O)OC(C)(C)/C(C)=C/C(=O)O
InChIInChI=1S/C13H22O4/c1-5-6-7-8-12(16)17-13(3,4)10(2)9-11(14)15/h9H,5-8H2,1-4H3,(H,14,15)/b10-9+
InChIKeyJSXAREPMFMDEPF-MDZDMXLPSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-hexanoyloxy-3,4-dimethylpent-2-enoic acid?
The IUPAC name of (E)-4-hexanoyloxy-3,4-dimethylpent-2-enoic acid (CID 21291072) is (E)-4-hexanoyloxy-3,4-dimethylpent-2-enoic acid.
What is the SMILES notation for (E)-4-hexanoyloxy-3,4-dimethylpent-2-enoic acid?
The canonical SMILES for (E)-4-hexanoyloxy-3,4-dimethylpent-2-enoic acid is CCCCCC(=O)OC(C)(C)/C(C)=C/C(=O)O.
What is the InChIKey of (E)-4-hexanoyloxy-3,4-dimethylpent-2-enoic acid?
The InChIKey is JSXAREPMFMDEPF-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-6-7-8-12(16)17-13(3,4)10(2)9-11(14)15/h9H,5-8H2,1-4H3,(H,14,15)/b10-9+.
What are the key properties of (E)-4-hexanoyloxy-3,4-dimethylpent-2-enoic acid?
(E)-4-hexanoyloxy-3,4-dimethylpent-2-enoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hexanoyloxy-3,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 21291072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).