3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate

C17H24O4 — CID 86947567

IUPAC3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
SMILESCC(C)CCOC(=O)CCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H24O4/c1-13(2)8-11-21-17(18)7-5-14-4-6-15-16(12-14)20-10-3-9-19-15/h4,6,12-13H,3,5,7-11H2,1-2H3
InChIKeyUJVILJGJDVDMNA-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.37
Rot. Bonds6

About 3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate

3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate (PubChem CID 86947567) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is 3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate.

Molecular Properties

Compound Name3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
PubChem CID86947567
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
SMILESCC(C)CCOC(=O)CCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H24O4/c1-13(2)8-11-21-17(18)7-5-14-4-6-15-16(12-14)20-10-3-9-19-15/h4,6,12-13H,3,5,7-11H2,1-2H3
InChIKeyUJVILJGJDVDMNA-UHFFFAOYSA-N
XLogP3.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 156511955
1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944146
[(2S)-2-methyloxolan-2-yl]methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 97320488
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropanamide
CID 18121372
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
CID 64520541
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
(3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944059
(2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944057
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46662046
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-heptan-2-ylpropanamide
CID 86944078
N-[1-(4-chlorophenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide
CID 86944243
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide
CID 82080478

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
The IUPAC name of 3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate (CID 86947567) is 3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate.
What is the SMILES notation for 3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
The canonical SMILES for 3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate is CC(C)CCOC(=O)CCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
The InChIKey is UJVILJGJDVDMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-13(2)8-11-21-17(18)7-5-14-4-6-15-16(12-14)20-10-3-9-19-15/h4,6,12-13H,3,5,7-11H2,1-2H3.
What are the key properties of 3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate has a molecular weight of 292.37 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate is sourced from PubChem (CID 86947567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).