1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol

C17H26O3 — CID 63895013

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol
SMILESCCCCC(CC)CC(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H26O3/c1-3-5-6-13(4-2)11-15(18)14-7-8-16-17(12-14)20-10-9-19-16/h7-8,12-13,15,18H,3-6,9-11H2,1-2H3
InChIKeyWWOURWSHDXNRGA-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.10
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol (PubChem CID 63895013) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol
PubChem CID63895013
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol
SMILESCCCCC(CC)CC(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H26O3/c1-3-5-6-13(4-2)11-15(18)14-7-8-16-17(12-14)20-10-9-19-16/h7-8,12-13,15,18H,3-6,9-11H2,1-2H3
InChIKeyWWOURWSHDXNRGA-UHFFFAOYSA-N
XLogP4.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol
CID 98159723
6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine
CID 61096500
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
1-(2,3-dihydro-1-benzofuran-5-yl)hexan-1-ol
CID 61099251
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylbutan-2-yl)amino]ethanol
CID 63964682
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 65184600
1-(2,3-dihydro-1-benzofuran-5-yl)butan-1-ol
CID 61100081
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5,5-trifluoropentan-1-ol
CID 115515355
6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine
CID 55199144
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol
CID 103746683

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol (CID 63895013) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol is CCCCC(CC)CC(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol?
The InChIKey is WWOURWSHDXNRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-5-6-13(4-2)11-15(18)14-7-8-16-17(12-14)20-10-9-19-16/h7-8,12-13,15,18H,3-6,9-11H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol has a molecular weight of 278.39 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol is sourced from PubChem (CID 63895013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).