3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid

C13H16O4 — CID 84699356

IUPAC3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
SMILESCc1c(CCC(=O)O)ccc2c1OCCCO2
InChIInChI=1S/C13H16O4/c1-9-10(4-6-12(14)15)3-5-11-13(9)17-8-2-7-16-11/h3,5H,2,4,6-8H2,1H3,(H,14,15)
InChIKeyUPNYPWKJLDZRDE-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.17
Rot. Bonds3

About 3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid

3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid (PubChem CID 84699356) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
PubChem CID84699356
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
SMILESCc1c(CCC(=O)O)ccc2c1OCCCO2
InChIInChI=1S/C13H16O4/c1-9-10(4-6-12(14)15)3-5-11-13(9)17-8-2-7-16-11/h3,5H,2,4,6-8H2,1H3,(H,14,15)
InChIKeyUPNYPWKJLDZRDE-UHFFFAOYSA-N
XLogP2.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
CID 117379156
2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 117415131
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 84700626
O-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine
CID 117298628
4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 117379157
3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117484741
6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 82402915
5-methyl-6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 126703124
N-methyl-1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 84664778
3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117344506
2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117317862
2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117302508

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid?
The IUPAC name of 3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid (CID 84699356) is 3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid.
What is the SMILES notation for 3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid?
The canonical SMILES for 3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid is Cc1c(CCC(=O)O)ccc2c1OCCCO2.
What is the InChIKey of 3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid?
The InChIKey is UPNYPWKJLDZRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9-10(4-6-12(14)15)3-5-11-13(9)17-8-2-7-16-11/h3,5H,2,4,6-8H2,1H3,(H,14,15).
What are the key properties of 3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid?
3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid is sourced from PubChem (CID 84699356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).