2-(8-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl)ethanol

C12H15ClO3 — CID 118142415

IUPAC2-(8-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl)ethanol
SMILESCC1(C)Oc2c(Cl)cccc2C(CCO)O1
InChIInChI=1S/C12H15ClO3/c1-12(2)15-10(6-7-14)8-4-3-5-9(13)11(8)16-12/h3-5,10,14H,6-7H2,1-2H3
InChIKeyMXOLGRVNHFNYRV-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.91
Rot. Bonds2

About 2-(8-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl)ethanol

2-(8-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl)ethanol (PubChem CID 118142415) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 2-(8-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl)ethanol.

Molecular Properties

Compound Name2-(8-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl)ethanol
PubChem CID118142415
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name2-(8-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl)ethanol
SMILESCC1(C)Oc2c(Cl)cccc2C(CCO)O1
InChIInChI=1S/C12H15ClO3/c1-12(2)15-10(6-7-14)8-4-3-5-9(13)11(8)16-12/h3-5,10,14H,6-7H2,1-2H3
InChIKeyMXOLGRVNHFNYRV-UHFFFAOYSA-N
XLogP2.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl)ethanol?
The IUPAC name of 2-(8-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl)ethanol (CID 118142415) is 2-(8-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl)ethanol.
What is the SMILES notation for 2-(8-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl)ethanol?
The canonical SMILES for 2-(8-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl)ethanol is CC1(C)Oc2c(Cl)cccc2C(CCO)O1.
What is the InChIKey of 2-(8-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl)ethanol?
The InChIKey is MXOLGRVNHFNYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-12(2)15-10(6-7-14)8-4-3-5-9(13)11(8)16-12/h3-5,10,14H,6-7H2,1-2H3.
What are the key properties of 2-(8-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl)ethanol?
2-(8-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl)ethanol has a molecular weight of 242.70 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl)ethanol is sourced from PubChem (CID 118142415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).