2,3-dihydro-1,4-benzodioxin-3-ylmethanol;ethane;3-ethyl-3,4-dihydro-2H-chromene;methane

C25H40O4 — CID 159685648

IUPAC2,3-dihydro-1,4-benzodioxin-3-ylmethanol;ethane;3-ethyl-3,4-dihydro-2H-chromene;methane
SMILESC.CC.CC.CCC1COc2ccccc2C1.OCC1COc2ccccc2O1
InChIInChI=1S/C11H14O.C9H10O3.2C2H6.CH4/c1-2-9-7-10-5-3-4-6-11(10)12-8-9;10-5-7-6-11-8-3-1-2-4-9(8)12-7;2*1-2;/h3-6,9H,2,7-8H2,1H3;1-4,7,10H,5-6H2;2*1-2H3;1H4
InChIKeyMVTJXYXAAJCCCR-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.15
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-3-ylmethanol;ethane;3-ethyl-3,4-dihydro-2H-chromene;methane

2,3-dihydro-1,4-benzodioxin-3-ylmethanol;ethane;3-ethyl-3,4-dihydro-2H-chromene;methane (PubChem CID 159685648) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-ylmethanol;ethane;3-ethyl-3,4-dihydro-2H-chromene;methane.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-ylmethanol;ethane;3-ethyl-3,4-dihydro-2H-chromene;methane
PubChem CID159685648
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-ylmethanol;ethane;3-ethyl-3,4-dihydro-2H-chromene;methane
SMILESC.CC.CC.CCC1COc2ccccc2C1.OCC1COc2ccccc2O1
InChIInChI=1S/C11H14O.C9H10O3.2C2H6.CH4/c1-2-9-7-10-5-3-4-6-11(10)12-8-9;10-5-7-6-11-8-3-1-2-4-9(8)12-7;2*1-2;/h3-6,9H,2,7-8H2,1H3;1-4,7,10H,5-6H2;2*1-2H3;1H4
InChIKeyMVTJXYXAAJCCCR-UHFFFAOYSA-N
XLogP6.15
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,3-dihydro-1,4-benzodioxin-3-ylmethanol;ethane;3-ethyl-3,4-dihydro-2H-chromene;methane with MolForge

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Related Compounds

ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
2-(3,4-dihydro-2H-chromen-3-yl)acetic acid;hydrochloride
CID 142636452
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylcyclobutan-1-amine
CID 23571445
3,4-dihydro-2H-chromen-3-ylmethyl hydrogen sulfite
CID 91592911
1-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylurea
CID 47117479
3-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3,4-dihydro-2H-chromene
CID 146274063
(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 92980685
3,4-dihydro-2H-chromen-3-ylmethylhydrazine
CID 63589103
2-(3,4-dihydro-2H-chromen-3-yl)acetaldehyde
CID 142734505
1-(3,4-dihydro-2H-chromen-3-yl)-2-methylbutan-1-ol
CID 79446324
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylcyclopentan-1-amine
CID 64502068

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylmethanol;ethane;3-ethyl-3,4-dihydro-2H-chromene;methane?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylmethanol;ethane;3-ethyl-3,4-dihydro-2H-chromene;methane (CID 159685648) is 2,3-dihydro-1,4-benzodioxin-3-ylmethanol;ethane;3-ethyl-3,4-dihydro-2H-chromene;methane.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-ylmethanol;ethane;3-ethyl-3,4-dihydro-2H-chromene;methane?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-ylmethanol;ethane;3-ethyl-3,4-dihydro-2H-chromene;methane is C.CC.CC.CCC1COc2ccccc2C1.OCC1COc2ccccc2O1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-ylmethanol;ethane;3-ethyl-3,4-dihydro-2H-chromene;methane?
The InChIKey is MVTJXYXAAJCCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C9H10O3.2C2H6.CH4/c1-2-9-7-10-5-3-4-6-11(10)12-8-9;10-5-7-6-11-8-3-1-2-4-9(8)12-7;2*1-2;/h3-6,9H,2,7-8H2,1H3;1-4,7,10H,5-6H2;2*1-2H3;1H4.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-ylmethanol;ethane;3-ethyl-3,4-dihydro-2H-chromene;methane?
2,3-dihydro-1,4-benzodioxin-3-ylmethanol;ethane;3-ethyl-3,4-dihydro-2H-chromene;methane has a molecular weight of 404.59 g/mol, XLogP of 6.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-ylmethanol;ethane;3-ethyl-3,4-dihydro-2H-chromene;methane is sourced from PubChem (CID 159685648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).