(3-chloro-2,4,5-triethylphenyl)methanetriol

C13H19ClO3 — CID 21402131

IUPAC(3-chloro-2,4,5-triethylphenyl)methanetriol
SMILESCCc1cc(C(O)(O)O)c(CC)c(Cl)c1CC
InChIInChI=1S/C13H19ClO3/c1-4-8-7-11(13(15,16)17)10(6-3)12(14)9(8)5-2/h7,15-17H,4-6H2,1-3H3
InChIKeyDBETYQMIBBOECE-UHFFFAOYSA-N
MW258.74 g/mol
LogP2.11
Rot. Bonds4

About (3-chloro-2,4,5-triethylphenyl)methanetriol

(3-chloro-2,4,5-triethylphenyl)methanetriol (PubChem CID 21402131) has the molecular formula C13H19ClO3 and a molecular weight of 258.74 g/mol. Its IUPAC name is (3-chloro-2,4,5-triethylphenyl)methanetriol.

Molecular Properties

Compound Name(3-chloro-2,4,5-triethylphenyl)methanetriol
PubChem CID21402131
Molecular FormulaC13H19ClO3
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Name(3-chloro-2,4,5-triethylphenyl)methanetriol
SMILESCCc1cc(C(O)(O)O)c(CC)c(Cl)c1CC
InChIInChI=1S/C13H19ClO3/c1-4-8-7-11(13(15,16)17)10(6-3)12(14)9(8)5-2/h7,15-17H,4-6H2,1-3H3
InChIKeyDBETYQMIBBOECE-UHFFFAOYSA-N
XLogP2.11
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2,4,5-triethylphenyl)methanetriol?
The IUPAC name of (3-chloro-2,4,5-triethylphenyl)methanetriol (CID 21402131) is (3-chloro-2,4,5-triethylphenyl)methanetriol.
What is the SMILES notation for (3-chloro-2,4,5-triethylphenyl)methanetriol?
The canonical SMILES for (3-chloro-2,4,5-triethylphenyl)methanetriol is CCc1cc(C(O)(O)O)c(CC)c(Cl)c1CC.
What is the InChIKey of (3-chloro-2,4,5-triethylphenyl)methanetriol?
The InChIKey is DBETYQMIBBOECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-4-8-7-11(13(15,16)17)10(6-3)12(14)9(8)5-2/h7,15-17H,4-6H2,1-3H3.
What are the key properties of (3-chloro-2,4,5-triethylphenyl)methanetriol?
(3-chloro-2,4,5-triethylphenyl)methanetriol has a molecular weight of 258.74 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2,4,5-triethylphenyl)methanetriol is sourced from PubChem (CID 21402131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).