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

C11H16O2 — CID 21312382

IUPAC2-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane
SMILESCC1(C)C=CC=C(OCC2CO2)C1
InChIInChI=1S/C11H16O2/c1-11(2)5-3-4-9(6-11)12-7-10-8-13-10/h3-5,10H,6-8H2,1-2H3
InChIKeySYSBFIFNNCYBNZ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.27
Rot. Bonds3

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

2-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane (PubChem CID 21312382) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane.

Molecular Properties

Compound Name2-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane
PubChem CID21312382
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane
SMILESCC1(C)C=CC=C(OCC2CO2)C1
InChIInChI=1S/C11H16O2/c1-11(2)5-3-4-9(6-11)12-7-10-8-13-10/h3-5,10H,6-8H2,1-2H3
InChIKeySYSBFIFNNCYBNZ-UHFFFAOYSA-N
XLogP2.27
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.27
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-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane?
The IUPAC name of 2-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane (CID 21312382) is 2-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane.
What is the SMILES notation for 2-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane?
The canonical SMILES for 2-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane is CC1(C)C=CC=C(OCC2CO2)C1.
What is the InChIKey of 2-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane?
The InChIKey is SYSBFIFNNCYBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-11(2)5-3-4-9(6-11)12-7-10-8-13-10/h3-5,10H,6-8H2,1-2H3.
What are the key properties of 2-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane?
2-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane has a molecular weight of 180.25 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane is sourced from PubChem (CID 21312382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).