2-buta-1,3-dienyl-4-penta-1,3-dienyloxolan-3-ol

C13H18O2 — CID 71353983

IUPAC2-buta-1,3-dienyl-4-penta-1,3-dienyloxolan-3-ol
SMILESC=CC=CC1OCC(C=CC=CC)C1O
InChIInChI=1S/C13H18O2/c1-3-5-7-8-11-10-15-12(13(11)14)9-6-4-2/h3-9,11-14H,2,10H2,1H3
InChIKeyDTLKTHCXEMHTIQ-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.24
Rot. Bonds4

About 2-buta-1,3-dienyl-4-penta-1,3-dienyloxolan-3-ol

2-buta-1,3-dienyl-4-penta-1,3-dienyloxolan-3-ol (PubChem CID 71353983) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-buta-1,3-dienyl-4-penta-1,3-dienyloxolan-3-ol.

Molecular Properties

Compound Name2-buta-1,3-dienyl-4-penta-1,3-dienyloxolan-3-ol
PubChem CID71353983
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-buta-1,3-dienyl-4-penta-1,3-dienyloxolan-3-ol
SMILESC=CC=CC1OCC(C=CC=CC)C1O
InChIInChI=1S/C13H18O2/c1-3-5-7-8-11-10-15-12(13(11)14)9-6-4-2/h3-9,11-14H,2,10H2,1H3
InChIKeyDTLKTHCXEMHTIQ-UHFFFAOYSA-N
XLogP2.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-penta-1,3-dienyloxolan-3-ol?
The IUPAC name of 2-buta-1,3-dienyl-4-penta-1,3-dienyloxolan-3-ol (CID 71353983) is 2-buta-1,3-dienyl-4-penta-1,3-dienyloxolan-3-ol.
What is the SMILES notation for 2-buta-1,3-dienyl-4-penta-1,3-dienyloxolan-3-ol?
The canonical SMILES for 2-buta-1,3-dienyl-4-penta-1,3-dienyloxolan-3-ol is C=CC=CC1OCC(C=CC=CC)C1O.
What is the InChIKey of 2-buta-1,3-dienyl-4-penta-1,3-dienyloxolan-3-ol?
The InChIKey is DTLKTHCXEMHTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-5-7-8-11-10-15-12(13(11)14)9-6-4-2/h3-9,11-14H,2,10H2,1H3.
What are the key properties of 2-buta-1,3-dienyl-4-penta-1,3-dienyloxolan-3-ol?
2-buta-1,3-dienyl-4-penta-1,3-dienyloxolan-3-ol has a molecular weight of 206.28 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dienyl-4-penta-1,3-dienyloxolan-3-ol is sourced from PubChem (CID 71353983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).