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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Related Compounds

CID 66807204
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CID 89146374
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CID 89323304
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CID 89342456
CID 89342456
CID 89361605
CID 89361605
CID 90346468
CID 90346468
CID 91156144
CID 91156144
CID 118440325
CID 118440325
CID 121328281
CID 121328281
CID 123368265
CID 123368265
CID 123663530
CID 123663530

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).