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

C15H20O4 — CID 117415131

IUPAC2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
SMILESCc1c(CC(C)(C)C(=O)O)ccc2c1OCCCO2
InChIInChI=1S/C15H20O4/c1-10-11(9-15(2,3)14(16)17)5-6-12-13(10)19-8-4-7-18-12/h5-6H,4,7-9H2,1-3H3,(H,16,17)
InChIKeyKMUOGPAANUMHND-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.81
Rot. Bonds3

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

2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid (PubChem CID 117415131) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
PubChem CID117415131
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
SMILESCc1c(CC(C)(C)C(=O)O)ccc2c1OCCCO2
InChIInChI=1S/C15H20O4/c1-10-11(9-15(2,3)14(16)17)5-6-12-13(10)19-8-4-7-18-12/h5-6H,4,7-9H2,1-3H3,(H,16,17)
InChIKeyKMUOGPAANUMHND-UHFFFAOYSA-N
XLogP2.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 117424167
3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 84699356
4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
CID 117379156
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117344667
3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid
CID 117419598
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 82297406
2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117415133
3-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid
CID 117348785
O-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine
CID 117298628
3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117314085
2-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-amine
CID 117316786
2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117344660

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid (CID 117415131) is 2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid is Cc1c(CC(C)(C)C(=O)O)ccc2c1OCCCO2.
What is the InChIKey of 2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid?
The InChIKey is KMUOGPAANUMHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-10-11(9-15(2,3)14(16)17)5-6-12-13(10)19-8-4-7-18-12/h5-6H,4,7-9H2,1-3H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid?
2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid is sourced from PubChem (CID 117415131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).