3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid

C16H21ClO4 — CID 117497886

IUPAC3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid
SMILESCC1(C)COc2cc(C(C)(C)CC(=O)O)cc(Cl)c2OC1
InChIInChI=1S/C16H21ClO4/c1-15(2)8-20-12-6-10(16(3,4)7-13(18)19)5-11(17)14(12)21-9-15/h5-6H,7-9H2,1-4H3,(H,18,19)
InChIKeyMUJPGUBIKDCDAT-UHFFFAOYSA-N
MW312.79 g/mol
LogP3.89
Rot. Bonds3

About 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid

3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid (PubChem CID 117497886) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid
PubChem CID117497886
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid
SMILESCC1(C)COc2cc(C(C)(C)CC(=O)O)cc(Cl)c2OC1
InChIInChI=1S/C16H21ClO4/c1-15(2)8-20-12-6-10(16(3,4)7-13(18)19)5-11(17)14(12)21-9-15/h5-6H,7-9H2,1-4H3,(H,18,19)
InChIKeyMUJPGUBIKDCDAT-UHFFFAOYSA-N
XLogP3.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid with MolForge

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Related Compounds

3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methylbutanoic acid
CID 117454492
3-(7-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117348759
2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone
CID 117427479
3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117383587
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 117395289
3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429704
3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117394868
3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429705
3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid
CID 117394870
3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid
CID 117487535
3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid
CID 117497875
3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid
CID 117482662

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid (CID 117497886) is 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid is CC1(C)COc2cc(C(C)(C)CC(=O)O)cc(Cl)c2OC1.
What is the InChIKey of 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid?
The InChIKey is MUJPGUBIKDCDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-15(2)8-20-12-6-10(16(3,4)7-13(18)19)5-11(17)14(12)21-9-15/h5-6H,7-9H2,1-4H3,(H,18,19).
What are the key properties of 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid?
3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid has a molecular weight of 312.79 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117497886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).