[(2R)-pent-4-en-2-yl] (2S,3S)-2,3-dihydroxyhept-6-enoate

C12H20O4 — CID 11379180

IUPAC[(2R)-pent-4-en-2-yl] (2S,3S)-2,3-dihydroxyhept-6-enoate
SMILESC=CCC[C@H](O)[C@H](O)C(=O)O[C@H](C)CC=C
InChIInChI=1S/C12H20O4/c1-4-6-8-10(13)11(14)12(15)16-9(3)7-5-2/h4-5,9-11,13-14H,1-2,6-8H2,3H3/t9-,10+,11+/m1/s1
InChIKeyQIWRMQOLPRIJSP-VWYCJHECSA-N
MW228.29 g/mol
LogP1.18
Rot. Bonds8

About [(2R)-pent-4-en-2-yl] (2S,3S)-2,3-dihydroxyhept-6-enoate

[(2R)-pent-4-en-2-yl] (2S,3S)-2,3-dihydroxyhept-6-enoate (PubChem CID 11379180) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(2R)-pent-4-en-2-yl] (2S,3S)-2,3-dihydroxyhept-6-enoate.

Molecular Properties

Compound Name[(2R)-pent-4-en-2-yl] (2S,3S)-2,3-dihydroxyhept-6-enoate
PubChem CID11379180
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[(2R)-pent-4-en-2-yl] (2S,3S)-2,3-dihydroxyhept-6-enoate
SMILESC=CCC[C@H](O)[C@H](O)C(=O)O[C@H](C)CC=C
InChIInChI=1S/C12H20O4/c1-4-6-8-10(13)11(14)12(15)16-9(3)7-5-2/h4-5,9-11,13-14H,1-2,6-8H2,3H3/t9-,10+,11+/m1/s1
InChIKeyQIWRMQOLPRIJSP-VWYCJHECSA-N
XLogP1.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.18
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 [(2R)-pent-4-en-2-yl] (2S,3S)-2,3-dihydroxyhept-6-enoate?
The IUPAC name of [(2R)-pent-4-en-2-yl] (2S,3S)-2,3-dihydroxyhept-6-enoate (CID 11379180) is [(2R)-pent-4-en-2-yl] (2S,3S)-2,3-dihydroxyhept-6-enoate.
What is the SMILES notation for [(2R)-pent-4-en-2-yl] (2S,3S)-2,3-dihydroxyhept-6-enoate?
The canonical SMILES for [(2R)-pent-4-en-2-yl] (2S,3S)-2,3-dihydroxyhept-6-enoate is C=CCC[C@H](O)[C@H](O)C(=O)O[C@H](C)CC=C.
What is the InChIKey of [(2R)-pent-4-en-2-yl] (2S,3S)-2,3-dihydroxyhept-6-enoate?
The InChIKey is QIWRMQOLPRIJSP-VWYCJHECSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-6-8-10(13)11(14)12(15)16-9(3)7-5-2/h4-5,9-11,13-14H,1-2,6-8H2,3H3/t9-,10+,11+/m1/s1.
What are the key properties of [(2R)-pent-4-en-2-yl] (2S,3S)-2,3-dihydroxyhept-6-enoate?
[(2R)-pent-4-en-2-yl] (2S,3S)-2,3-dihydroxyhept-6-enoate has a molecular weight of 228.29 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-pent-4-en-2-yl] (2S,3S)-2,3-dihydroxyhept-6-enoate is sourced from PubChem (CID 11379180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).