(3,4-dichloro-2,5,6-triethylphenyl)methanetriol

C13H18Cl2O3 — CID 21402129

IUPAC(3,4-dichloro-2,5,6-triethylphenyl)methanetriol
SMILESCCc1c(Cl)c(Cl)c(CC)c(C(O)(O)O)c1CC
InChIInChI=1S/C13H18Cl2O3/c1-4-7-8(5-2)11(14)12(15)9(6-3)10(7)13(16,17)18/h16-18H,4-6H2,1-3H3
InChIKeyKJQLAFWMDDYIGQ-UHFFFAOYSA-N
MW293.19 g/mol
LogP2.77
Rot. Bonds4

About (3,4-dichloro-2,5,6-triethylphenyl)methanetriol

(3,4-dichloro-2,5,6-triethylphenyl)methanetriol (PubChem CID 21402129) has the molecular formula C13H18Cl2O3 and a molecular weight of 293.19 g/mol. Its IUPAC name is (3,4-dichloro-2,5,6-triethylphenyl)methanetriol.

Molecular Properties

Compound Name(3,4-dichloro-2,5,6-triethylphenyl)methanetriol
PubChem CID21402129
Molecular FormulaC13H18Cl2O3
Molecular Weight293.19 g/mol
Exact Mass292.06
IUPAC Name(3,4-dichloro-2,5,6-triethylphenyl)methanetriol
SMILESCCc1c(Cl)c(Cl)c(CC)c(C(O)(O)O)c1CC
InChIInChI=1S/C13H18Cl2O3/c1-4-7-8(5-2)11(14)12(15)9(6-3)10(7)13(16,17)18/h16-18H,4-6H2,1-3H3
InChIKeyKJQLAFWMDDYIGQ-UHFFFAOYSA-N
XLogP2.77
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3-Chloro-2,4,5-trimethylphenyl)methanetriol
CID 20572636
(4-Chloro-2,3,5-trimethylphenyl)methanetriol
CID 20572643
(4-Chloro-2,3,5-triethylphenyl)methanetriol
CID 21402115
(3-Chloro-2,4,5-triethylphenyl)methanetriol
CID 21402131
Chloro-(3,4,5-trichloro-2-methylphenyl)methanediol
CID 54304998
[3,4,5-Trichloro-2-(hydroxymethyl)-6-(trichloromethyl)phenyl]methanol
CID 153780196
(3,4-Dichloro-2,5-dimethylphenyl)methanol;ethane
CID 172256334
[2,5-Dichloro-3-(hydroxymethyl)-4,6-dimethylphenyl]methanol
CID 11042693
[2,5-Dichloro-4-(hydroxymethyl)-3,6-dimethylphenyl]methanol
CID 11107296
(3,5-Dichloro-2,4,6-trimethylphenyl)methanol
CID 82645754
(3-Chloro-2,4,5,6-tetramethylphenyl)methanol
CID 102487730
(4-Chloro-2,3,5,6-tetramethylphenyl)methanol
CID 102487732

Frequently Asked Questions

What is the IUPAC name of (3,4-dichloro-2,5,6-triethylphenyl)methanetriol?
The IUPAC name of (3,4-dichloro-2,5,6-triethylphenyl)methanetriol (CID 21402129) is (3,4-dichloro-2,5,6-triethylphenyl)methanetriol.
What is the SMILES notation for (3,4-dichloro-2,5,6-triethylphenyl)methanetriol?
The canonical SMILES for (3,4-dichloro-2,5,6-triethylphenyl)methanetriol is CCc1c(Cl)c(Cl)c(CC)c(C(O)(O)O)c1CC.
What is the InChIKey of (3,4-dichloro-2,5,6-triethylphenyl)methanetriol?
The InChIKey is KJQLAFWMDDYIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O3/c1-4-7-8(5-2)11(14)12(15)9(6-3)10(7)13(16,17)18/h16-18H,4-6H2,1-3H3.
What are the key properties of (3,4-dichloro-2,5,6-triethylphenyl)methanetriol?
(3,4-dichloro-2,5,6-triethylphenyl)methanetriol has a molecular weight of 293.19 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichloro-2,5,6-triethylphenyl)methanetriol is sourced from PubChem (CID 21402129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).