1,2,3-trimethylcyclohexa-2,5-diene-1,4-diol

C9H14O2 — CID 19804842

IUPAC1,2,3-trimethylcyclohexa-2,5-diene-1,4-diol
SMILESCC1=C(C)C(C)(O)C=CC1O
InChIInChI=1S/C9H14O2/c1-6-7(2)9(3,11)5-4-8(6)10/h4-5,8,10-11H,1-3H3
InChIKeyPAOZRPVADOETDE-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.00
Rot. Bonds

About 1,2,3-trimethylcyclohexa-2,5-diene-1,4-diol

1,2,3-trimethylcyclohexa-2,5-diene-1,4-diol (PubChem CID 19804842) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1,2,3-trimethylcyclohexa-2,5-diene-1,4-diol.

Molecular Properties

Compound Name1,2,3-trimethylcyclohexa-2,5-diene-1,4-diol
PubChem CID19804842
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1,2,3-trimethylcyclohexa-2,5-diene-1,4-diol
SMILESCC1=C(C)C(C)(O)C=CC1O
InChIInChI=1S/C9H14O2/c1-6-7(2)9(3,11)5-4-8(6)10/h4-5,8,10-11H,1-3H3
InChIKeyPAOZRPVADOETDE-UHFFFAOYSA-N
XLogP1.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethylcyclohexa-2,5-diene-1,4-diol?
The IUPAC name of 1,2,3-trimethylcyclohexa-2,5-diene-1,4-diol (CID 19804842) is 1,2,3-trimethylcyclohexa-2,5-diene-1,4-diol.
What is the SMILES notation for 1,2,3-trimethylcyclohexa-2,5-diene-1,4-diol?
The canonical SMILES for 1,2,3-trimethylcyclohexa-2,5-diene-1,4-diol is CC1=C(C)C(C)(O)C=CC1O.
What is the InChIKey of 1,2,3-trimethylcyclohexa-2,5-diene-1,4-diol?
The InChIKey is PAOZRPVADOETDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-7(2)9(3,11)5-4-8(6)10/h4-5,8,10-11H,1-3H3.
What are the key properties of 1,2,3-trimethylcyclohexa-2,5-diene-1,4-diol?
1,2,3-trimethylcyclohexa-2,5-diene-1,4-diol has a molecular weight of 154.21 g/mol, XLogP of 1.00, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethylcyclohexa-2,5-diene-1,4-diol is sourced from PubChem (CID 19804842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).