2-buta-1,3-dienyl-4-propyloxolane-3,4-diol

C11H18O3 — CID 162853192

IUPAC2-buta-1,3-dienyl-4-propyloxolane-3,4-diol
SMILESC=CC=CC1OCC(O)(CCC)C1O
InChIInChI=1S/C11H18O3/c1-3-5-6-9-10(12)11(13,7-4-2)8-14-9/h3,5-6,9-10,12-13H,1,4,7-8H2,2H3
InChIKeyLGVYGWVIDSBECZ-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.02
Rot. Bonds4

About 2-buta-1,3-dienyl-4-propyloxolane-3,4-diol

2-buta-1,3-dienyl-4-propyloxolane-3,4-diol (PubChem CID 162853192) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-buta-1,3-dienyl-4-propyloxolane-3,4-diol.

Molecular Properties

Compound Name2-buta-1,3-dienyl-4-propyloxolane-3,4-diol
PubChem CID162853192
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-buta-1,3-dienyl-4-propyloxolane-3,4-diol
SMILESC=CC=CC1OCC(O)(CCC)C1O
InChIInChI=1S/C11H18O3/c1-3-5-6-9-10(12)11(13,7-4-2)8-14-9/h3,5-6,9-10,12-13H,1,4,7-8H2,2H3
InChIKeyLGVYGWVIDSBECZ-UHFFFAOYSA-N
XLogP1.02
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dienyl-4-propyloxolane-3,4-diol?
The IUPAC name of 2-buta-1,3-dienyl-4-propyloxolane-3,4-diol (CID 162853192) is 2-buta-1,3-dienyl-4-propyloxolane-3,4-diol.
What is the SMILES notation for 2-buta-1,3-dienyl-4-propyloxolane-3,4-diol?
The canonical SMILES for 2-buta-1,3-dienyl-4-propyloxolane-3,4-diol is C=CC=CC1OCC(O)(CCC)C1O.
What is the InChIKey of 2-buta-1,3-dienyl-4-propyloxolane-3,4-diol?
The InChIKey is LGVYGWVIDSBECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-5-6-9-10(12)11(13,7-4-2)8-14-9/h3,5-6,9-10,12-13H,1,4,7-8H2,2H3.
What are the key properties of 2-buta-1,3-dienyl-4-propyloxolane-3,4-diol?
2-buta-1,3-dienyl-4-propyloxolane-3,4-diol has a molecular weight of 198.26 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dienyl-4-propyloxolane-3,4-diol is sourced from PubChem (CID 162853192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).