[(2S)-pentan-2-yl] (E)-2-methylpent-2-enoate

C11H20O2 — CID 11830104

IUPAC[(2S)-pentan-2-yl] (E)-2-methylpent-2-enoate
SMILESCC/C=C(\C)C(=O)O[C@@H](C)CCC
InChIInChI=1S/C11H20O2/c1-5-7-9(3)11(12)13-10(4)8-6-2/h7,10H,5-6,8H2,1-4H3/b9-7+/t10-/m0/s1
InChIKeyHPKANHQEOBMBEF-PCYYEKQGSA-N
MW184.28 g/mol
LogP3.07
Rot. Bonds5

About [(2S)-pentan-2-yl] (E)-2-methylpent-2-enoate

[(2S)-pentan-2-yl] (E)-2-methylpent-2-enoate (PubChem CID 11830104) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is [(2S)-pentan-2-yl] (E)-2-methylpent-2-enoate.

Molecular Properties

Compound Name[(2S)-pentan-2-yl] (E)-2-methylpent-2-enoate
PubChem CID11830104
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name[(2S)-pentan-2-yl] (E)-2-methylpent-2-enoate
SMILESCC/C=C(\C)C(=O)O[C@@H](C)CCC
InChIInChI=1S/C11H20O2/c1-5-7-9(3)11(12)13-10(4)8-6-2/h7,10H,5-6,8H2,1-4H3/b9-7+/t10-/m0/s1
InChIKeyHPKANHQEOBMBEF-PCYYEKQGSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2S)-pentan-2-yl] (E)-2-methylpent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-pentan-2-yl] (E)-2-methylpent-2-enoate?
The IUPAC name of [(2S)-pentan-2-yl] (E)-2-methylpent-2-enoate (CID 11830104) is [(2S)-pentan-2-yl] (E)-2-methylpent-2-enoate.
What is the SMILES notation for [(2S)-pentan-2-yl] (E)-2-methylpent-2-enoate?
The canonical SMILES for [(2S)-pentan-2-yl] (E)-2-methylpent-2-enoate is CC/C=C(\C)C(=O)O[C@@H](C)CCC.
What is the InChIKey of [(2S)-pentan-2-yl] (E)-2-methylpent-2-enoate?
The InChIKey is HPKANHQEOBMBEF-PCYYEKQGSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-7-9(3)11(12)13-10(4)8-6-2/h7,10H,5-6,8H2,1-4H3/b9-7+/t10-/m0/s1.
What are the key properties of [(2S)-pentan-2-yl] (E)-2-methylpent-2-enoate?
[(2S)-pentan-2-yl] (E)-2-methylpent-2-enoate has a molecular weight of 184.28 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-pentan-2-yl] (E)-2-methylpent-2-enoate is sourced from PubChem (CID 11830104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).