1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one

C12H14O4 — CID 62789419

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
SMILESCOCCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14O4/c1-14-5-4-10(13)9-2-3-11-12(8-9)16-7-6-15-11/h2-3,8H,4-7H2,1H3
InChIKeyMWSCPAOGYWVNDE-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.68
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one (PubChem CID 62789419) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
PubChem CID62789419
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
SMILESCOCCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14O4/c1-14-5-4-10(13)9-2-3-11-12(8-9)16-7-6-15-11/h2-3,8H,4-7H2,1H3
InChIKeyMWSCPAOGYWVNDE-UHFFFAOYSA-N
XLogP1.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one
CID 62791958
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(2-methoxyethoxymethoxy)phenyl]butane-1,4-dione
CID 56840387
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-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
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate
CID 4736883
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N,N-dipropylbutanamide
CID 110344425
butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 60731120
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium
CID 3468964

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one (CID 62789419) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one is COCCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one?
The InChIKey is MWSCPAOGYWVNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-14-5-4-10(13)9-2-3-11-12(8-9)16-7-6-15-11/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one has a molecular weight of 222.24 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one is sourced from PubChem (CID 62789419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).