1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one

C13H16O4 — CID 62791958

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one
SMILESCOCCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H16O4/c1-15-8-5-11(14)10-3-4-12-13(9-10)17-7-2-6-16-12/h3-4,9H,2,5-8H2,1H3
InChIKeyCXQBBFKSKNPTGW-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.07
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one (PubChem CID 62791958) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one
PubChem CID62791958
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one
SMILESCOCCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H16O4/c1-15-8-5-11(14)10-3-4-12-13(9-10)17-7-2-6-16-12/h3-4,9H,2,5-8H2,1H3
InChIKeyCXQBBFKSKNPTGW-UHFFFAOYSA-N
XLogP2.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
propyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 60644564
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium
CID 4550081
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(2-methoxyethoxymethoxy)phenyl]butane-1,4-dione
CID 56840387
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,4-dimethylpentane-1,3-dione
CID 28896519
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
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate
CID 4736883
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
CID 12538037

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one (CID 62791958) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one is COCCC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one?
The InChIKey is CXQBBFKSKNPTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-15-8-5-11(14)10-3-4-12-13(9-10)17-7-2-6-16-12/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one has a molecular weight of 236.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one is sourced from PubChem (CID 62791958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).