2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxan-5-ol

C13H22O3 — CID 6437337

IUPAC2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxan-5-ol
SMILESCC(C)=CCC/C(C)=C/C1OCC(O)CO1
InChIInChI=1S/C13H22O3/c1-10(2)5-4-6-11(3)7-13-15-8-12(14)9-16-13/h5,7,12-14H,4,6,8-9H2,1-3H3/b11-7+
InChIKeyNUQAIRUKFLHEIK-YRNVUSSQSA-N
MW226.32 g/mol
LogP2.41
Rot. Bonds4

About 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxan-5-ol

2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxan-5-ol (PubChem CID 6437337) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxan-5-ol.

Molecular Properties

Compound Name2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxan-5-ol
PubChem CID6437337
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxan-5-ol
SMILESCC(C)=CCC/C(C)=C/C1OCC(O)CO1
InChIInChI=1S/C13H22O3/c1-10(2)5-4-6-11(3)7-13-15-8-12(14)9-16-13/h5,7,12-14H,4,6,8-9H2,1-3H3/b11-7+
InChIKeyNUQAIRUKFLHEIK-YRNVUSSQSA-N
XLogP2.41
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxan-5-ol?
The IUPAC name of 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxan-5-ol (CID 6437337) is 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxan-5-ol.
What is the SMILES notation for 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxan-5-ol?
The canonical SMILES for 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxan-5-ol is CC(C)=CCC/C(C)=C/C1OCC(O)CO1.
What is the InChIKey of 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxan-5-ol?
The InChIKey is NUQAIRUKFLHEIK-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(2)5-4-6-11(3)7-13-15-8-12(14)9-16-13/h5,7,12-14H,4,6,8-9H2,1-3H3/b11-7+.
What are the key properties of 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxan-5-ol?
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxan-5-ol has a molecular weight of 226.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxan-5-ol is sourced from PubChem (CID 6437337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).