1-(3-methyloxiran-2-yl)cyclohexa-3,5-diene-1,3-diol

C9H12O3 — CID 88669125

IUPAC1-(3-methyloxiran-2-yl)cyclohexa-3,5-diene-1,3-diol
SMILESCC1OC1C1(O)C=CC=C(O)C1
InChIInChI=1S/C9H12O3/c1-6-8(12-6)9(11)4-2-3-7(10)5-9/h2-4,6,8,10-11H,5H2,1H3
InChIKeyDPEXBLNWUUPEDL-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.91
Rot. Bonds1

About 1-(3-methyloxiran-2-yl)cyclohexa-3,5-diene-1,3-diol

1-(3-methyloxiran-2-yl)cyclohexa-3,5-diene-1,3-diol (PubChem CID 88669125) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-(3-methyloxiran-2-yl)cyclohexa-3,5-diene-1,3-diol.

Molecular Properties

Compound Name1-(3-methyloxiran-2-yl)cyclohexa-3,5-diene-1,3-diol
PubChem CID88669125
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-(3-methyloxiran-2-yl)cyclohexa-3,5-diene-1,3-diol
SMILESCC1OC1C1(O)C=CC=C(O)C1
InChIInChI=1S/C9H12O3/c1-6-8(12-6)9(11)4-2-3-7(10)5-9/h2-4,6,8,10-11H,5H2,1H3
InChIKeyDPEXBLNWUUPEDL-UHFFFAOYSA-N
XLogP0.91
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.91
H-Bond Donors ≤ 52
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-(3-methyloxiran-2-yl)cyclohexa-3,5-diene-1,3-diol?
The IUPAC name of 1-(3-methyloxiran-2-yl)cyclohexa-3,5-diene-1,3-diol (CID 88669125) is 1-(3-methyloxiran-2-yl)cyclohexa-3,5-diene-1,3-diol.
What is the SMILES notation for 1-(3-methyloxiran-2-yl)cyclohexa-3,5-diene-1,3-diol?
The canonical SMILES for 1-(3-methyloxiran-2-yl)cyclohexa-3,5-diene-1,3-diol is CC1OC1C1(O)C=CC=C(O)C1.
What is the InChIKey of 1-(3-methyloxiran-2-yl)cyclohexa-3,5-diene-1,3-diol?
The InChIKey is DPEXBLNWUUPEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-8(12-6)9(11)4-2-3-7(10)5-9/h2-4,6,8,10-11H,5H2,1H3.
What are the key properties of 1-(3-methyloxiran-2-yl)cyclohexa-3,5-diene-1,3-diol?
1-(3-methyloxiran-2-yl)cyclohexa-3,5-diene-1,3-diol has a molecular weight of 168.19 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyloxiran-2-yl)cyclohexa-3,5-diene-1,3-diol is sourced from PubChem (CID 88669125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).