2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid

C12H14O5 — CID 116769366

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid
SMILESCOC(C(=O)O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H14O5/c1-15-11(12(13)14)8-3-4-9-10(7-8)17-6-2-5-16-9/h3-4,7,11H,2,5-6H2,1H3,(H,13,14)
InChIKeyOHSPTEWHSIZJLH-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.62
Rot. Bonds3

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid (PubChem CID 116769366) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid
PubChem CID116769366
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid
SMILESCOC(C(=O)O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H14O5/c1-15-11(12(13)14)8-3-4-9-10(7-8)17-6-2-5-16-9/h3-4,7,11H,2,5-6H2,1H3,(H,13,14)
InChIKeyOHSPTEWHSIZJLH-UHFFFAOYSA-N
XLogP1.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
CID 83647814
3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol
CID 112629895
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methoxypropanamide
CID 115588112
methyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 66096414
methyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate
CID 43725974
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 4625672
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate
CID 65235132
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine
CID 116715045
2-acetyloxy-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 23335826

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid (CID 116769366) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid is COC(C(=O)O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid?
The InChIKey is OHSPTEWHSIZJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-15-11(12(13)14)8-3-4-9-10(7-8)17-6-2-5-16-9/h3-4,7,11H,2,5-6H2,1H3,(H,13,14).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid has a molecular weight of 238.24 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid is sourced from PubChem (CID 116769366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).