(6-chloro-2,2-diethyl-4H-1,3-benzodioxin-4-yl)methanol

C13H17ClO3 — CID 122638184

IUPAC(6-chloro-2,2-diethyl-4H-1,3-benzodioxin-4-yl)methanol
SMILESCCC1(CC)Oc2ccc(Cl)cc2C(CO)O1
InChIInChI=1S/C13H17ClO3/c1-3-13(4-2)16-11-6-5-9(14)7-10(11)12(8-15)17-13/h5-7,12,15H,3-4,8H2,1-2H3
InChIKeyZYQOHDWUXCNGCY-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.30
Rot. Bonds3

About (6-chloro-2,2-diethyl-4H-1,3-benzodioxin-4-yl)methanol

(6-chloro-2,2-diethyl-4H-1,3-benzodioxin-4-yl)methanol (PubChem CID 122638184) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is (6-chloro-2,2-diethyl-4H-1,3-benzodioxin-4-yl)methanol.

Molecular Properties

Compound Name(6-chloro-2,2-diethyl-4H-1,3-benzodioxin-4-yl)methanol
PubChem CID122638184
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name(6-chloro-2,2-diethyl-4H-1,3-benzodioxin-4-yl)methanol
SMILESCCC1(CC)Oc2ccc(Cl)cc2C(CO)O1
InChIInChI=1S/C13H17ClO3/c1-3-13(4-2)16-11-6-5-9(14)7-10(11)12(8-15)17-13/h5-7,12,15H,3-4,8H2,1-2H3
InChIKeyZYQOHDWUXCNGCY-UHFFFAOYSA-N
XLogP3.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-6-chloro-1'-propylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 104949110
6-chloro-4'-ethylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 114714399
(4S)-6-chloro-3'-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol
CID 106825045
6-chloro-2-ethyl-2-(methoxymethyl)-N-propyl-3,4-dihydrochromen-4-amine
CID 114711486
1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone
CID 53496008
6-chloro-2-hexyl-2-methyl-3,4-dihydrochromen-4-ol
CID 114714538
sodium [(4R)-6-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxysulfonylazanide
CID 140749008
(4S)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-ol
CID 104949004
6-chloro-2'-ethyl-2'-methylspiro[3,4-dihydrochromene-2,4'-oxane]-4-amine
CID 114709105
(4S)-2-benzyl-6-chloro-2-ethyl-3,4-dihydrochromen-4-amine
CID 104945315
6-chloro-N-ethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine
CID 114711307
1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-ethylurea
CID 11208334

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,2-diethyl-4H-1,3-benzodioxin-4-yl)methanol?
The IUPAC name of (6-chloro-2,2-diethyl-4H-1,3-benzodioxin-4-yl)methanol (CID 122638184) is (6-chloro-2,2-diethyl-4H-1,3-benzodioxin-4-yl)methanol.
What is the SMILES notation for (6-chloro-2,2-diethyl-4H-1,3-benzodioxin-4-yl)methanol?
The canonical SMILES for (6-chloro-2,2-diethyl-4H-1,3-benzodioxin-4-yl)methanol is CCC1(CC)Oc2ccc(Cl)cc2C(CO)O1.
What is the InChIKey of (6-chloro-2,2-diethyl-4H-1,3-benzodioxin-4-yl)methanol?
The InChIKey is ZYQOHDWUXCNGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-3-13(4-2)16-11-6-5-9(14)7-10(11)12(8-15)17-13/h5-7,12,15H,3-4,8H2,1-2H3.
What are the key properties of (6-chloro-2,2-diethyl-4H-1,3-benzodioxin-4-yl)methanol?
(6-chloro-2,2-diethyl-4H-1,3-benzodioxin-4-yl)methanol has a molecular weight of 256.73 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,2-diethyl-4H-1,3-benzodioxin-4-yl)methanol is sourced from PubChem (CID 122638184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).