(2R,3S,4E)-2-[(1E)-buta-1,3-dienyl]-4-propylideneoxolan-3-ol

C11H16O2 — CID 156581213

IUPAC(2R,3S,4E)-2-[(1E)-buta-1,3-dienyl]-4-propylideneoxolan-3-ol
SMILESC=C/C=C/[C@H]1OC/C(=C\CC)[C@@H]1O
InChIInChI=1S/C11H16O2/c1-3-5-7-10-11(12)9(6-4-2)8-13-10/h3,5-7,10-12H,1,4,8H2,2H3/b7-5+,9-6+/t10-,11+/m1/s1
InChIKeyQUGCUUUDMULDGC-GCSFMYNSSA-N
MW180.25 g/mol
LogP1.82
Rot. Bonds3

About (2R,3S,4E)-2-[(1E)-buta-1,3-dienyl]-4-propylideneoxolan-3-ol

(2R,3S,4E)-2-[(1E)-buta-1,3-dienyl]-4-propylideneoxolan-3-ol (PubChem CID 156581213) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (2R,3S,4E)-2-[(1E)-buta-1,3-dienyl]-4-propylideneoxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4E)-2-[(1E)-buta-1,3-dienyl]-4-propylideneoxolan-3-ol
PubChem CID156581213
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(2R,3S,4E)-2-[(1E)-buta-1,3-dienyl]-4-propylideneoxolan-3-ol
SMILESC=C/C=C/[C@H]1OC/C(=C\CC)[C@@H]1O
InChIInChI=1S/C11H16O2/c1-3-5-7-10-11(12)9(6-4-2)8-13-10/h3,5-7,10-12H,1,4,8H2,2H3/b7-5+,9-6+/t10-,11+/m1/s1
InChIKeyQUGCUUUDMULDGC-GCSFMYNSSA-N
XLogP1.82
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4E)-2-[(1E)-buta-1,3-dienyl]-4-propylideneoxolan-3-ol?
The IUPAC name of (2R,3S,4E)-2-[(1E)-buta-1,3-dienyl]-4-propylideneoxolan-3-ol (CID 156581213) is (2R,3S,4E)-2-[(1E)-buta-1,3-dienyl]-4-propylideneoxolan-3-ol.
What is the SMILES notation for (2R,3S,4E)-2-[(1E)-buta-1,3-dienyl]-4-propylideneoxolan-3-ol?
The canonical SMILES for (2R,3S,4E)-2-[(1E)-buta-1,3-dienyl]-4-propylideneoxolan-3-ol is C=C/C=C/[C@H]1OC/C(=C\CC)[C@@H]1O.
What is the InChIKey of (2R,3S,4E)-2-[(1E)-buta-1,3-dienyl]-4-propylideneoxolan-3-ol?
The InChIKey is QUGCUUUDMULDGC-GCSFMYNSSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-5-7-10-11(12)9(6-4-2)8-13-10/h3,5-7,10-12H,1,4,8H2,2H3/b7-5+,9-6+/t10-,11+/m1/s1.
What are the key properties of (2R,3S,4E)-2-[(1E)-buta-1,3-dienyl]-4-propylideneoxolan-3-ol?
(2R,3S,4E)-2-[(1E)-buta-1,3-dienyl]-4-propylideneoxolan-3-ol has a molecular weight of 180.25 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4E)-2-[(1E)-buta-1,3-dienyl]-4-propylideneoxolan-3-ol is sourced from PubChem (CID 156581213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).