2-[(2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane

C12H18O2 — CID 90346468

IUPAC2-[(2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane
SMILESCC(C)C1=C(OCC2CO2)CCC=C1
InChIInChI=1S/C12H18O2/c1-9(2)11-5-3-4-6-12(11)14-8-10-7-13-10/h3,5,9-10H,4,6-8H2,1-2H3
InChIKeyFEGNAQZTUJZBBC-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.66
Rot. Bonds4

About 2-[(2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane

2-[(2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane (PubChem CID 90346468) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-[(2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane.

Molecular Properties

Compound Name2-[(2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane
PubChem CID90346468
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-[(2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane
SMILESCC(C)C1=C(OCC2CO2)CCC=C1
InChIInChI=1S/C12H18O2/c1-9(2)11-5-3-4-6-12(11)14-8-10-7-13-10/h3,5,9-10H,4,6-8H2,1-2H3
InChIKeyFEGNAQZTUJZBBC-UHFFFAOYSA-N
XLogP2.66
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.66
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-[(2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane?
The IUPAC name of 2-[(2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane (CID 90346468) is 2-[(2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane.
What is the SMILES notation for 2-[(2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane?
The canonical SMILES for 2-[(2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane is CC(C)C1=C(OCC2CO2)CCC=C1.
What is the InChIKey of 2-[(2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane?
The InChIKey is FEGNAQZTUJZBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(2)11-5-3-4-6-12(11)14-8-10-7-13-10/h3,5,9-10H,4,6-8H2,1-2H3.
What are the key properties of 2-[(2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane?
2-[(2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane has a molecular weight of 194.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane is sourced from PubChem (CID 90346468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).