2-[(3E)-hexa-3,5-dienyl]-3-phenyloxirane

C14H16O — CID 22768325

IUPAC2-[(3E)-hexa-3,5-dienyl]-3-phenyloxirane
SMILESC=C/C=C/CCC1OC1c1ccccc1
InChIInChI=1S/C14H16O/c1-2-3-4-8-11-13-14(15-13)12-9-6-5-7-10-12/h2-7,9-10,13-14H,1,8,11H2/b4-3+
InChIKeyBSJCJWSTBWKQER-ONEGZZNKSA-N
MW200.28 g/mol
LogP3.65
Rot. Bonds5

About 2-[(3E)-hexa-3,5-dienyl]-3-phenyloxirane

2-[(3E)-hexa-3,5-dienyl]-3-phenyloxirane (PubChem CID 22768325) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-[(3E)-hexa-3,5-dienyl]-3-phenyloxirane.

Molecular Properties

Compound Name2-[(3E)-hexa-3,5-dienyl]-3-phenyloxirane
PubChem CID22768325
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name2-[(3E)-hexa-3,5-dienyl]-3-phenyloxirane
SMILESC=C/C=C/CCC1OC1c1ccccc1
InChIInChI=1S/C14H16O/c1-2-3-4-8-11-13-14(15-13)12-9-6-5-7-10-12/h2-7,9-10,13-14H,1,8,11H2/b4-3+
InChIKeyBSJCJWSTBWKQER-ONEGZZNKSA-N
XLogP3.65
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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)-hexa-3,5-dienyl]-3-phenyloxirane?
The IUPAC name of 2-[(3E)-hexa-3,5-dienyl]-3-phenyloxirane (CID 22768325) is 2-[(3E)-hexa-3,5-dienyl]-3-phenyloxirane.
What is the SMILES notation for 2-[(3E)-hexa-3,5-dienyl]-3-phenyloxirane?
The canonical SMILES for 2-[(3E)-hexa-3,5-dienyl]-3-phenyloxirane is C=C/C=C/CCC1OC1c1ccccc1.
What is the InChIKey of 2-[(3E)-hexa-3,5-dienyl]-3-phenyloxirane?
The InChIKey is BSJCJWSTBWKQER-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H16O/c1-2-3-4-8-11-13-14(15-13)12-9-6-5-7-10-12/h2-7,9-10,13-14H,1,8,11H2/b4-3+.
What are the key properties of 2-[(3E)-hexa-3,5-dienyl]-3-phenyloxirane?
2-[(3E)-hexa-3,5-dienyl]-3-phenyloxirane has a molecular weight of 200.28 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-3,5-dienyl]-3-phenyloxirane is sourced from PubChem (CID 22768325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).