(2E,5E)-7-(oxan-2-yloxy)hepta-2,5-dien-1-ol

C12H20O3 — CID 10656179

IUPAC(2E,5E)-7-(oxan-2-yloxy)hepta-2,5-dien-1-ol
SMILESOC/C=C/C/C=C/COC1CCCCO1
InChIInChI=1S/C12H20O3/c13-9-5-2-1-3-6-10-14-12-8-4-7-11-15-12/h2-3,5-6,12-13H,1,4,7-11H2/b5-2+,6-3+
InChIKeyJXWUROMAXGELDO-BUSIMMOISA-N
MW212.29 g/mol
LogP2.02
Rot. Bonds6

About (2E,5E)-7-(oxan-2-yloxy)hepta-2,5-dien-1-ol

(2E,5E)-7-(oxan-2-yloxy)hepta-2,5-dien-1-ol (PubChem CID 10656179) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2E,5E)-7-(oxan-2-yloxy)hepta-2,5-dien-1-ol.

Molecular Properties

Compound Name(2E,5E)-7-(oxan-2-yloxy)hepta-2,5-dien-1-ol
PubChem CID10656179
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(2E,5E)-7-(oxan-2-yloxy)hepta-2,5-dien-1-ol
SMILESOC/C=C/C/C=C/COC1CCCCO1
InChIInChI=1S/C12H20O3/c13-9-5-2-1-3-6-10-14-12-8-4-7-11-15-12/h2-3,5-6,12-13H,1,4,7-11H2/b5-2+,6-3+
InChIKeyJXWUROMAXGELDO-BUSIMMOISA-N
XLogP2.02
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.02
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 (2E,5E)-7-(oxan-2-yloxy)hepta-2,5-dien-1-ol?
The IUPAC name of (2E,5E)-7-(oxan-2-yloxy)hepta-2,5-dien-1-ol (CID 10656179) is (2E,5E)-7-(oxan-2-yloxy)hepta-2,5-dien-1-ol.
What is the SMILES notation for (2E,5E)-7-(oxan-2-yloxy)hepta-2,5-dien-1-ol?
The canonical SMILES for (2E,5E)-7-(oxan-2-yloxy)hepta-2,5-dien-1-ol is OC/C=C/C/C=C/COC1CCCCO1.
What is the InChIKey of (2E,5E)-7-(oxan-2-yloxy)hepta-2,5-dien-1-ol?
The InChIKey is JXWUROMAXGELDO-BUSIMMOISA-N. The full InChI is InChI=1S/C12H20O3/c13-9-5-2-1-3-6-10-14-12-8-4-7-11-15-12/h2-3,5-6,12-13H,1,4,7-11H2/b5-2+,6-3+.
What are the key properties of (2E,5E)-7-(oxan-2-yloxy)hepta-2,5-dien-1-ol?
(2E,5E)-7-(oxan-2-yloxy)hepta-2,5-dien-1-ol has a molecular weight of 212.29 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-7-(oxan-2-yloxy)hepta-2,5-dien-1-ol is sourced from PubChem (CID 10656179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).