2-(3,5-dihydro-2H-1,4-benzodioxepin-9-yl)acetic acid

C11H12O4 — CID 83834040

IUPAC2-(3,5-dihydro-2H-1,4-benzodioxepin-9-yl)acetic acid
SMILESO=C(O)Cc1cccc2c1OCCOC2
InChIInChI=1S/C11H12O4/c12-10(13)6-8-2-1-3-9-7-14-4-5-15-11(8)9/h1-3H,4-7H2,(H,12,13)
InChIKeyYECIFOCCPXAOOJ-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.22
Rot. Bonds2

About 2-(3,5-dihydro-2H-1,4-benzodioxepin-9-yl)acetic acid

2-(3,5-dihydro-2H-1,4-benzodioxepin-9-yl)acetic acid (PubChem CID 83834040) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzodioxepin-9-yl)acetic acid.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzodioxepin-9-yl)acetic acid
PubChem CID83834040
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name2-(3,5-dihydro-2H-1,4-benzodioxepin-9-yl)acetic acid
SMILESO=C(O)Cc1cccc2c1OCCOC2
InChIInChI=1S/C11H12O4/c12-10(13)6-8-2-1-3-9-7-14-4-5-15-11(8)9/h1-3H,4-7H2,(H,12,13)
InChIKeyYECIFOCCPXAOOJ-UHFFFAOYSA-N
XLogP1.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-1H-isochromen-5-yl)acetic acid
CID 82402911
4-(3,4-dihydro-1H-isochromen-5-yl)butanoic acid
CID 117314133
2-[4-(aminomethyl)-3,4-dihydro-2H-chromen-8-yl]acetic acid
CID 19840598
2-(4H-chromen-8-yl)acetic acid
CID 19897259
2-(4H-1,3-benzodioxin-8-yl)acetaldehyde
CID 83874823
3-(4H-1,3-benzodioxin-8-yl)propanal
CID 117282869
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid
CID 22418952
3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117314085
ethyl 2-(2,3-dihydro-1-benzofuran-7-yl)acetate
CID 114746699
1-(4H-1,3-benzodioxin-8-ylmethyl)cyclopropan-1-ol
CID 117294676
2-(4H-1,3-benzodioxin-8-yl)ethanamine
CID 82409644
3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-21-ol
CID 542447

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzodioxepin-9-yl)acetic acid?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzodioxepin-9-yl)acetic acid (CID 83834040) is 2-(3,5-dihydro-2H-1,4-benzodioxepin-9-yl)acetic acid.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzodioxepin-9-yl)acetic acid?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzodioxepin-9-yl)acetic acid is O=C(O)Cc1cccc2c1OCCOC2.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzodioxepin-9-yl)acetic acid?
The InChIKey is YECIFOCCPXAOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c12-10(13)6-8-2-1-3-9-7-14-4-5-15-11(8)9/h1-3H,4-7H2,(H,12,13).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzodioxepin-9-yl)acetic acid?
2-(3,5-dihydro-2H-1,4-benzodioxepin-9-yl)acetic acid has a molecular weight of 208.21 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzodioxepin-9-yl)acetic acid is sourced from PubChem (CID 83834040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).