2-(1-methylcyclohexa-2,4-dien-1-yl)oxirane

C9H12O — CID 88749065

IUPAC2-(1-methylcyclohexa-2,4-dien-1-yl)oxirane
SMILESCC1(C2CO2)C=CC=CC1
InChIInChI=1S/C9H12O/c1-9(8-7-10-8)5-3-2-4-6-9/h2-5,8H,6-7H2,1H3
InChIKeyFBBBLIJKOIWMSW-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.91
Rot. Bonds1

About 2-(1-methylcyclohexa-2,4-dien-1-yl)oxirane

2-(1-methylcyclohexa-2,4-dien-1-yl)oxirane (PubChem CID 88749065) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 2-(1-methylcyclohexa-2,4-dien-1-yl)oxirane.

Molecular Properties

Compound Name2-(1-methylcyclohexa-2,4-dien-1-yl)oxirane
PubChem CID88749065
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name2-(1-methylcyclohexa-2,4-dien-1-yl)oxirane
SMILESCC1(C2CO2)C=CC=CC1
InChIInChI=1S/C9H12O/c1-9(8-7-10-8)5-3-2-4-6-9/h2-5,8H,6-7H2,1H3
InChIKeyFBBBLIJKOIWMSW-UHFFFAOYSA-N
XLogP1.91
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1-methylcyclohexa-2,4-dien-1-yl)oxirane?
The IUPAC name of 2-(1-methylcyclohexa-2,4-dien-1-yl)oxirane (CID 88749065) is 2-(1-methylcyclohexa-2,4-dien-1-yl)oxirane.
What is the SMILES notation for 2-(1-methylcyclohexa-2,4-dien-1-yl)oxirane?
The canonical SMILES for 2-(1-methylcyclohexa-2,4-dien-1-yl)oxirane is CC1(C2CO2)C=CC=CC1.
What is the InChIKey of 2-(1-methylcyclohexa-2,4-dien-1-yl)oxirane?
The InChIKey is FBBBLIJKOIWMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-9(8-7-10-8)5-3-2-4-6-9/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-(1-methylcyclohexa-2,4-dien-1-yl)oxirane?
2-(1-methylcyclohexa-2,4-dien-1-yl)oxirane has a molecular weight of 136.19 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylcyclohexa-2,4-dien-1-yl)oxirane is sourced from PubChem (CID 88749065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).