butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

C16H20O5 — CID 60731120

IUPACbutyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
SMILESCCCCOC(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H20O5/c1-2-3-8-21-16(18)7-5-13(17)12-4-6-14-15(11-12)20-10-9-19-14/h4,6,11H,2-3,5,7-10H2,1H3
InChIKeyVVTATAXCPAIMAD-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.76
Rot. Bonds7

About butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (PubChem CID 60731120) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.

Molecular Properties

Compound Namebutyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
PubChem CID60731120
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namebutyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
SMILESCCCCOC(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H20O5/c1-2-3-8-21-16(18)7-5-13(17)12-4-6-14-15(11-12)20-10-9-19-14/h4,6,11H,2-3,5,7-10H2,1H3
InChIKeyVVTATAXCPAIMAD-UHFFFAOYSA-N
XLogP2.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 60644564
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 2883131
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
(4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 42967085
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N,N-dipropylbutanamide
CID 110344425
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate
CID 148560327
butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate
CID 62131722

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The IUPAC name of butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (CID 60731120) is butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.
What is the SMILES notation for butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The canonical SMILES for butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is CCCCOC(=O)CCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The InChIKey is VVTATAXCPAIMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-2-3-8-21-16(18)7-5-13(17)12-4-6-14-15(11-12)20-10-9-19-14/h4,6,11H,2-3,5,7-10H2,1H3.
What are the key properties of butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate has a molecular weight of 292.33 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is sourced from PubChem (CID 60731120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).