2-(cyclohexa-1,3-dien-1-yloxymethyl)oxirane

C9H12O2 — CID 89146374

IUPAC2-(cyclohexa-1,3-dien-1-yloxymethyl)oxirane
SMILESC1=CCCC(OCC2CO2)=C1
InChIInChI=1S/C9H12O2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-2,4,9H,3,5-7H2
InChIKeyXSRJGDTUAPJMQP-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.64
Rot. Bonds3

About 2-(cyclohexa-1,3-dien-1-yloxymethyl)oxirane

2-(cyclohexa-1,3-dien-1-yloxymethyl)oxirane (PubChem CID 89146374) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-(cyclohexa-1,3-dien-1-yloxymethyl)oxirane.

Molecular Properties

Compound Name2-(cyclohexa-1,3-dien-1-yloxymethyl)oxirane
PubChem CID89146374
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-(cyclohexa-1,3-dien-1-yloxymethyl)oxirane
SMILESC1=CCCC(OCC2CO2)=C1
InChIInChI=1S/C9H12O2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-2,4,9H,3,5-7H2
InChIKeyXSRJGDTUAPJMQP-UHFFFAOYSA-N
XLogP1.64
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,3-dien-1-yloxymethyl)oxirane?
The IUPAC name of 2-(cyclohexa-1,3-dien-1-yloxymethyl)oxirane (CID 89146374) is 2-(cyclohexa-1,3-dien-1-yloxymethyl)oxirane.
What is the SMILES notation for 2-(cyclohexa-1,3-dien-1-yloxymethyl)oxirane?
The canonical SMILES for 2-(cyclohexa-1,3-dien-1-yloxymethyl)oxirane is C1=CCCC(OCC2CO2)=C1.
What is the InChIKey of 2-(cyclohexa-1,3-dien-1-yloxymethyl)oxirane?
The InChIKey is XSRJGDTUAPJMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-2,4,9H,3,5-7H2.
What are the key properties of 2-(cyclohexa-1,3-dien-1-yloxymethyl)oxirane?
2-(cyclohexa-1,3-dien-1-yloxymethyl)oxirane has a molecular weight of 152.19 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,3-dien-1-yloxymethyl)oxirane is sourced from PubChem (CID 89146374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).