6-butyl-2-(chloromethyl)-3H-1,4-benzodioxin-2-ol

C13H17ClO3 — CID 22934607

IUPAC6-butyl-2-(chloromethyl)-3H-1,4-benzodioxin-2-ol
SMILESCCCCc1ccc2c(c1)OCC(O)(CCl)O2
InChIInChI=1S/C13H17ClO3/c1-2-3-4-10-5-6-11-12(7-10)16-9-13(15,8-14)17-11/h5-7,15H,2-4,8-9H2,1H3
InChIKeyKTYSBUGCNMZCRB-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.73
Rot. Bonds4

About 6-butyl-2-(chloromethyl)-3H-1,4-benzodioxin-2-ol

6-butyl-2-(chloromethyl)-3H-1,4-benzodioxin-2-ol (PubChem CID 22934607) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 6-butyl-2-(chloromethyl)-3H-1,4-benzodioxin-2-ol.

Molecular Properties

Compound Name6-butyl-2-(chloromethyl)-3H-1,4-benzodioxin-2-ol
PubChem CID22934607
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name6-butyl-2-(chloromethyl)-3H-1,4-benzodioxin-2-ol
SMILESCCCCc1ccc2c(c1)OCC(O)(CCl)O2
InChIInChI=1S/C13H17ClO3/c1-2-3-4-10-5-6-11-12(7-10)16-9-13(15,8-14)17-11/h5-7,15H,2-4,8-9H2,1H3
InChIKeyKTYSBUGCNMZCRB-UHFFFAOYSA-N
XLogP2.73
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-(chloromethyl)-3H-1,4-benzodioxin-2-ol?
The IUPAC name of 6-butyl-2-(chloromethyl)-3H-1,4-benzodioxin-2-ol (CID 22934607) is 6-butyl-2-(chloromethyl)-3H-1,4-benzodioxin-2-ol.
What is the SMILES notation for 6-butyl-2-(chloromethyl)-3H-1,4-benzodioxin-2-ol?
The canonical SMILES for 6-butyl-2-(chloromethyl)-3H-1,4-benzodioxin-2-ol is CCCCc1ccc2c(c1)OCC(O)(CCl)O2.
What is the InChIKey of 6-butyl-2-(chloromethyl)-3H-1,4-benzodioxin-2-ol?
The InChIKey is KTYSBUGCNMZCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-2-3-4-10-5-6-11-12(7-10)16-9-13(15,8-14)17-11/h5-7,15H,2-4,8-9H2,1H3.
What are the key properties of 6-butyl-2-(chloromethyl)-3H-1,4-benzodioxin-2-ol?
6-butyl-2-(chloromethyl)-3H-1,4-benzodioxin-2-ol has a molecular weight of 256.73 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-(chloromethyl)-3H-1,4-benzodioxin-2-ol is sourced from PubChem (CID 22934607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).