2-[[(3E,5Z)-octa-3,5,7-trien-3-yl]oxymethyl]oxirane

C11H16O2 — CID 118440325

IUPAC2-[[(3E,5Z)-octa-3,5,7-trien-3-yl]oxymethyl]oxirane
SMILESC=C/C=C\C=C(/CC)OCC1CO1
InChIInChI=1S/C11H16O2/c1-3-5-6-7-10(4-2)12-8-11-9-13-11/h3,5-7,11H,1,4,8-9H2,2H3/b6-5-,10-7+
InChIKeyKWDKWLDHSQYCMD-ZZWPSLBBSA-N
MW180.25 g/mol
LogP2.44
Rot. Bonds6

About 2-[[(3E,5Z)-octa-3,5,7-trien-3-yl]oxymethyl]oxirane

2-[[(3E,5Z)-octa-3,5,7-trien-3-yl]oxymethyl]oxirane (PubChem CID 118440325) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-[[(3E,5Z)-octa-3,5,7-trien-3-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[(3E,5Z)-octa-3,5,7-trien-3-yl]oxymethyl]oxirane
PubChem CID118440325
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-[[(3E,5Z)-octa-3,5,7-trien-3-yl]oxymethyl]oxirane
SMILESC=C/C=C\C=C(/CC)OCC1CO1
InChIInChI=1S/C11H16O2/c1-3-5-6-7-10(4-2)12-8-11-9-13-11/h3,5-7,11H,1,4,8-9H2,2H3/b6-5-,10-7+
InChIKeyKWDKWLDHSQYCMD-ZZWPSLBBSA-N
XLogP2.44
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3E,5Z)-octa-3,5,7-trien-3-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[(3E,5Z)-octa-3,5,7-trien-3-yl]oxymethyl]oxirane (CID 118440325) is 2-[[(3E,5Z)-octa-3,5,7-trien-3-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[(3E,5Z)-octa-3,5,7-trien-3-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[(3E,5Z)-octa-3,5,7-trien-3-yl]oxymethyl]oxirane is C=C/C=C\C=C(/CC)OCC1CO1.
What is the InChIKey of 2-[[(3E,5Z)-octa-3,5,7-trien-3-yl]oxymethyl]oxirane?
The InChIKey is KWDKWLDHSQYCMD-ZZWPSLBBSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-5-6-7-10(4-2)12-8-11-9-13-11/h3,5-7,11H,1,4,8-9H2,2H3/b6-5-,10-7+.
What are the key properties of 2-[[(3E,5Z)-octa-3,5,7-trien-3-yl]oxymethyl]oxirane?
2-[[(3E,5Z)-octa-3,5,7-trien-3-yl]oxymethyl]oxirane has a molecular weight of 180.25 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E,5Z)-octa-3,5,7-trien-3-yl]oxymethyl]oxirane is sourced from PubChem (CID 118440325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).