5-chloro-1,4,6-trimethylcyclohexa-3,5-diene-1,2,3-triol

C9H13ClO3 — CID 70504475

IUPAC5-chloro-1,4,6-trimethylcyclohexa-3,5-diene-1,2,3-triol
SMILESCC1=C(O)C(O)C(C)(O)C(C)=C1Cl
InChIInChI=1S/C9H13ClO3/c1-4-6(10)5(2)9(3,13)8(12)7(4)11/h8,11-13H,1-3H3
InChIKeyFZCWUGWIKCCTMV-UHFFFAOYSA-N
MW204.65 g/mol
LogP1.46
Rot. Bonds

About 5-chloro-1,4,6-trimethylcyclohexa-3,5-diene-1,2,3-triol

5-chloro-1,4,6-trimethylcyclohexa-3,5-diene-1,2,3-triol (PubChem CID 70504475) has the molecular formula C9H13ClO3 and a molecular weight of 204.65 g/mol. Its IUPAC name is 5-chloro-1,4,6-trimethylcyclohexa-3,5-diene-1,2,3-triol.

Molecular Properties

Compound Name5-chloro-1,4,6-trimethylcyclohexa-3,5-diene-1,2,3-triol
PubChem CID70504475
Molecular FormulaC9H13ClO3
Molecular Weight204.65 g/mol
Exact Mass204.06
IUPAC Name5-chloro-1,4,6-trimethylcyclohexa-3,5-diene-1,2,3-triol
SMILESCC1=C(O)C(O)C(C)(O)C(C)=C1Cl
InChIInChI=1S/C9H13ClO3/c1-4-6(10)5(2)9(3,13)8(12)7(4)11/h8,11-13H,1-3H3
InChIKeyFZCWUGWIKCCTMV-UHFFFAOYSA-N
XLogP1.46
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,4,6-trimethylcyclohexa-3,5-diene-1,2,3-triol?
The IUPAC name of 5-chloro-1,4,6-trimethylcyclohexa-3,5-diene-1,2,3-triol (CID 70504475) is 5-chloro-1,4,6-trimethylcyclohexa-3,5-diene-1,2,3-triol.
What is the SMILES notation for 5-chloro-1,4,6-trimethylcyclohexa-3,5-diene-1,2,3-triol?
The canonical SMILES for 5-chloro-1,4,6-trimethylcyclohexa-3,5-diene-1,2,3-triol is CC1=C(O)C(O)C(C)(O)C(C)=C1Cl.
What is the InChIKey of 5-chloro-1,4,6-trimethylcyclohexa-3,5-diene-1,2,3-triol?
The InChIKey is FZCWUGWIKCCTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO3/c1-4-6(10)5(2)9(3,13)8(12)7(4)11/h8,11-13H,1-3H3.
What are the key properties of 5-chloro-1,4,6-trimethylcyclohexa-3,5-diene-1,2,3-triol?
5-chloro-1,4,6-trimethylcyclohexa-3,5-diene-1,2,3-triol has a molecular weight of 204.65 g/mol, XLogP of 1.46, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,4,6-trimethylcyclohexa-3,5-diene-1,2,3-triol is sourced from PubChem (CID 70504475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).