1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one

C14H18O3 — CID 3271959

IUPAC1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
SMILESCCCC(=O)c1ccc2c(c1)OCCCCO2
InChIInChI=1S/C14H18O3/c1-2-5-12(15)11-6-7-13-14(10-11)17-9-4-3-8-16-13/h6-7,10H,2-5,8-9H2,1H3
InChIKeyZYTGLMUQJNJCBX-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.22
Rot. Bonds3

About 1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one

1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one (PubChem CID 3271959) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one.

Molecular Properties

Compound Name1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
PubChem CID3271959
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
SMILESCCCC(=O)c1ccc2c(c1)OCCCCO2
InChIInChI=1S/C14H18O3/c1-2-5-12(15)11-6-7-13-14(10-11)17-9-4-3-8-16-13/h6-7,10H,2-5,8-9H2,1H3
InChIKeyZYTGLMUQJNJCBX-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium
CID 4550081
propyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 60644564
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one
CID 62791958
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N,N-dipropylbutanamide
CID 110344425
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium
CID 3468964
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
CID 12538037
1-(3,4-dihydro-2H-chromen-6-yl)pentan-1-one
CID 61027347

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one?
The IUPAC name of 1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one (CID 3271959) is 1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one.
What is the SMILES notation for 1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one?
The canonical SMILES for 1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one is CCCC(=O)c1ccc2c(c1)OCCCCO2.
What is the InChIKey of 1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one?
The InChIKey is ZYTGLMUQJNJCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-5-12(15)11-6-7-13-14(10-11)17-9-4-3-8-16-13/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one?
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one has a molecular weight of 234.29 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one is sourced from PubChem (CID 3271959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).