2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]oxirane

C10H14O2 — CID 88932405

IUPAC2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]oxirane
SMILESC=C/C=C\C=C(/C)OCC1CO1
InChIInChI=1S/C10H14O2/c1-3-4-5-6-9(2)11-7-10-8-12-10/h3-6,10H,1,7-8H2,2H3/b5-4-,9-6+
InChIKeyRCPIRMMHQJCVJC-KMOPYBJPSA-N
MW166.22 g/mol
LogP2.05
Rot. Bonds5

About 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]oxirane

2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]oxirane (PubChem CID 88932405) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]oxirane
PubChem CID88932405
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]oxirane
SMILESC=C/C=C\C=C(/C)OCC1CO1
InChIInChI=1S/C10H14O2/c1-3-4-5-6-9(2)11-7-10-8-12-10/h3-6,10H,1,7-8H2,2H3/b5-4-,9-6+
InChIKeyRCPIRMMHQJCVJC-KMOPYBJPSA-N
XLogP2.05
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.05
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-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]oxirane (CID 88932405) is 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]oxirane is C=C/C=C\C=C(/C)OCC1CO1.
What is the InChIKey of 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]oxirane?
The InChIKey is RCPIRMMHQJCVJC-KMOPYBJPSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-4-5-6-9(2)11-7-10-8-12-10/h3-6,10H,1,7-8H2,2H3/b5-4-,9-6+.
What are the key properties of 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]oxirane?
2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]oxirane has a molecular weight of 166.22 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 88932405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).