2-[(3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]oxirane

C10H14O2 — CID 130280449

IUPAC2-[(3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]oxirane
SMILESCC1C=C(OCC2CO2)C=CC1
InChIInChI=1S/C10H14O2/c1-8-3-2-4-9(5-8)11-6-10-7-12-10/h2,4-5,8,10H,3,6-7H2,1H3
InChIKeyGVJJYXXUKWGJPQ-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.88
Rot. Bonds3

About 2-[(3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]oxirane

2-[(3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]oxirane (PubChem CID 130280449) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-[(3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]oxirane.

Molecular Properties

Compound Name2-[(3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]oxirane
PubChem CID130280449
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2-[(3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]oxirane
SMILESCC1C=C(OCC2CO2)C=CC1
InChIInChI=1S/C10H14O2/c1-8-3-2-4-9(5-8)11-6-10-7-12-10/h2,4-5,8,10H,3,6-7H2,1H3
InChIKeyGVJJYXXUKWGJPQ-UHFFFAOYSA-N
XLogP1.88
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.88
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-[(3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]oxirane?
The IUPAC name of 2-[(3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]oxirane (CID 130280449) is 2-[(3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]oxirane.
What is the SMILES notation for 2-[(3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]oxirane?
The canonical SMILES for 2-[(3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]oxirane is CC1C=C(OCC2CO2)C=CC1.
What is the InChIKey of 2-[(3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]oxirane?
The InChIKey is GVJJYXXUKWGJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-8-3-2-4-9(5-8)11-6-10-7-12-10/h2,4-5,8,10H,3,6-7H2,1H3.
What are the key properties of 2-[(3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]oxirane?
2-[(3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]oxirane has a molecular weight of 166.22 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]oxirane is sourced from PubChem (CID 130280449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).