1,4-bis(oxiran-2-ylmethyl)cyclohexa-2,4-dien-1-ol

C12H16O3 — CID 141309185

IUPAC1,4-bis(oxiran-2-ylmethyl)cyclohexa-2,4-dien-1-ol
SMILESOC1(CC2CO2)C=CC(CC2CO2)=CC1
InChIInChI=1S/C12H16O3/c13-12(6-11-8-15-11)3-1-9(2-4-12)5-10-7-14-10/h1-3,10-11,13H,4-8H2
InChIKeyKBLICYLNKYZJEG-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.18
Rot. Bonds4

About 1,4-bis(oxiran-2-ylmethyl)cyclohexa-2,4-dien-1-ol

1,4-bis(oxiran-2-ylmethyl)cyclohexa-2,4-dien-1-ol (PubChem CID 141309185) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1,4-bis(oxiran-2-ylmethyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,4-bis(oxiran-2-ylmethyl)cyclohexa-2,4-dien-1-ol
PubChem CID141309185
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name1,4-bis(oxiran-2-ylmethyl)cyclohexa-2,4-dien-1-ol
SMILESOC1(CC2CO2)C=CC(CC2CO2)=CC1
InChIInChI=1S/C12H16O3/c13-12(6-11-8-15-11)3-1-9(2-4-12)5-10-7-14-10/h1-3,10-11,13H,4-8H2
InChIKeyKBLICYLNKYZJEG-UHFFFAOYSA-N
XLogP1.18
TPSA45.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,4-bis(oxiran-2-ylmethyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,4-bis(oxiran-2-ylmethyl)cyclohexa-2,4-dien-1-ol (CID 141309185) is 1,4-bis(oxiran-2-ylmethyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,4-bis(oxiran-2-ylmethyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,4-bis(oxiran-2-ylmethyl)cyclohexa-2,4-dien-1-ol is OC1(CC2CO2)C=CC(CC2CO2)=CC1.
What is the InChIKey of 1,4-bis(oxiran-2-ylmethyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is KBLICYLNKYZJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-12(6-11-8-15-11)3-1-9(2-4-12)5-10-7-14-10/h1-3,10-11,13H,4-8H2.
What are the key properties of 1,4-bis(oxiran-2-ylmethyl)cyclohexa-2,4-dien-1-ol?
1,4-bis(oxiran-2-ylmethyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 208.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(oxiran-2-ylmethyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 141309185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).