ethyl (2S)-2-(hydroxymethyl)-2-(3-hydroxypropyl)pent-4-enoate

C11H20O4 — CID 134969295

IUPACethyl (2S)-2-(hydroxymethyl)-2-(3-hydroxypropyl)pent-4-enoate
SMILESC=CC[C@](CO)(CCCO)C(=O)OCC
InChIInChI=1S/C11H20O4/c1-3-6-11(9-13,7-5-8-12)10(14)15-4-2/h3,12-13H,1,4-9H2,2H3/t11-/m1/s1
InChIKeyHPMWAIQOYBQIKL-LLVKDONJSA-N
MW216.28 g/mol
LogP0.88
Rot. Bonds8

About ethyl (2S)-2-(hydroxymethyl)-2-(3-hydroxypropyl)pent-4-enoate

ethyl (2S)-2-(hydroxymethyl)-2-(3-hydroxypropyl)pent-4-enoate (PubChem CID 134969295) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl (2S)-2-(hydroxymethyl)-2-(3-hydroxypropyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-(hydroxymethyl)-2-(3-hydroxypropyl)pent-4-enoate
PubChem CID134969295
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethyl (2S)-2-(hydroxymethyl)-2-(3-hydroxypropyl)pent-4-enoate
SMILESC=CC[C@](CO)(CCCO)C(=O)OCC
InChIInChI=1S/C11H20O4/c1-3-6-11(9-13,7-5-8-12)10(14)15-4-2/h3,12-13H,1,4-9H2,2H3/t11-/m1/s1
InChIKeyHPMWAIQOYBQIKL-LLVKDONJSA-N
XLogP0.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethyl (2S)-2-(hydroxymethyl)-2-(3-hydroxypropyl)pent-4-enoate?
The IUPAC name of ethyl (2S)-2-(hydroxymethyl)-2-(3-hydroxypropyl)pent-4-enoate (CID 134969295) is ethyl (2S)-2-(hydroxymethyl)-2-(3-hydroxypropyl)pent-4-enoate.
What is the SMILES notation for ethyl (2S)-2-(hydroxymethyl)-2-(3-hydroxypropyl)pent-4-enoate?
The canonical SMILES for ethyl (2S)-2-(hydroxymethyl)-2-(3-hydroxypropyl)pent-4-enoate is C=CC[C@](CO)(CCCO)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-(hydroxymethyl)-2-(3-hydroxypropyl)pent-4-enoate?
The InChIKey is HPMWAIQOYBQIKL-LLVKDONJSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-6-11(9-13,7-5-8-12)10(14)15-4-2/h3,12-13H,1,4-9H2,2H3/t11-/m1/s1.
What are the key properties of ethyl (2S)-2-(hydroxymethyl)-2-(3-hydroxypropyl)pent-4-enoate?
ethyl (2S)-2-(hydroxymethyl)-2-(3-hydroxypropyl)pent-4-enoate has a molecular weight of 216.28 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(hydroxymethyl)-2-(3-hydroxypropyl)pent-4-enoate is sourced from PubChem (CID 134969295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).