[(1R)-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pent-4-enyl] acetate

C12H20O4 — CID 11961399

IUPAC[(1R)-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pent-4-enyl] acetate
SMILESC=CCC[C@@H](OC(C)=O)[C@H]1CC[C@H](CO)O1
InChIInChI=1S/C12H20O4/c1-3-4-5-11(15-9(2)14)12-7-6-10(8-13)16-12/h3,10-13H,1,4-8H2,2H3/t10-,11-,12-/m1/s1
InChIKeyUKTCCMWXFPQESE-IJLUTSLNSA-N
MW228.29 g/mol
LogP1.42
Rot. Bonds6

About [(1R)-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pent-4-enyl] acetate

[(1R)-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pent-4-enyl] acetate (PubChem CID 11961399) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(1R)-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pent-4-enyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pent-4-enyl] acetate
PubChem CID11961399
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[(1R)-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pent-4-enyl] acetate
SMILESC=CCC[C@@H](OC(C)=O)[C@H]1CC[C@H](CO)O1
InChIInChI=1S/C12H20O4/c1-3-4-5-11(15-9(2)14)12-7-6-10(8-13)16-12/h3,10-13H,1,4-8H2,2H3/t10-,11-,12-/m1/s1
InChIKeyUKTCCMWXFPQESE-IJLUTSLNSA-N
XLogP1.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

16-Heptadecene-1,2,4-triol, 1-acetate, (2S,4S)-
CID 25107527
2,4-Dihydroxyheptadec-16-enyl acetate
CID 3624980
16-Heptadecene-1,2,4-triol, 2-acetate
CID 45360032
(2R,4R)-1-Acetoxy-2,4-dihydroxyheptadec-16-ene; AcO-avocadene; Avocadene acetate
CID 40469824
Sorbitan, mono-10-undecenoate
CID 44150086
1,4r-Diacetoxy-2r-hydroxy-n-heptadeca-16-ene
CID 38360550
[(2S,3S,5S)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate
CID 163410452
[(2S,5S)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate
CID 163410453
[(2R,3S,5R)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate
CID 168266627
[(2R,5R)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate
CID 168266628
[(5R,6R)-6-hydroxydeca-1,9-dien-5-yl] acetate
CID 11961398
7,8-Dihydroxyoct-1-en-3-yl acetate
CID 14142035

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pent-4-enyl] acetate?
The IUPAC name of [(1R)-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pent-4-enyl] acetate (CID 11961399) is [(1R)-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pent-4-enyl] acetate.
What is the SMILES notation for [(1R)-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pent-4-enyl] acetate?
The canonical SMILES for [(1R)-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pent-4-enyl] acetate is C=CCC[C@@H](OC(C)=O)[C@H]1CC[C@H](CO)O1.
What is the InChIKey of [(1R)-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pent-4-enyl] acetate?
The InChIKey is UKTCCMWXFPQESE-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-4-5-11(15-9(2)14)12-7-6-10(8-13)16-12/h3,10-13H,1,4-8H2,2H3/t10-,11-,12-/m1/s1.
What are the key properties of [(1R)-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pent-4-enyl] acetate?
[(1R)-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pent-4-enyl] acetate has a molecular weight of 228.29 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pent-4-enyl] acetate is sourced from PubChem (CID 11961399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).