2,2-dipropyl-1,3-benzodioxin-4-one

C14H18O3 — CID 176766083

IUPAC2,2-dipropyl-1,3-benzodioxin-4-one
SMILESCCCC1(CCC)OC(=O)c2ccccc2O1
InChIInChI=1S/C14H18O3/c1-3-9-14(10-4-2)16-12-8-6-5-7-11(12)13(15)17-14/h5-8H,3-4,9-10H2,1-2H3
InChIKeyYAYJHGWTDXVZFA-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.53
Rot. Bonds4

About 2,2-dipropyl-1,3-benzodioxin-4-one

2,2-dipropyl-1,3-benzodioxin-4-one (PubChem CID 176766083) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2,2-dipropyl-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name2,2-dipropyl-1,3-benzodioxin-4-one
PubChem CID176766083
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name2,2-dipropyl-1,3-benzodioxin-4-one
SMILESCCCC1(CCC)OC(=O)c2ccccc2O1
InChIInChI=1S/C14H18O3/c1-3-9-14(10-4-2)16-12-8-6-5-7-11(12)13(15)17-14/h5-8H,3-4,9-10H2,1-2H3
InChIKeyYAYJHGWTDXVZFA-UHFFFAOYSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one
CID 684178
3-amino-3-propyl-2-benzofuran-1-one
CID 70621686
2-ethyl-2-propyl-3,1-benzoxathiin-4-one
CID 176765986
2,2-ditert-butyl-3-methyl-1,3-benzoxazin-4-one
CID 58564303
spiro[1,3-benzodioxine-2,1'-cyclopentane]-4-one
CID 155387781
5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol
CID 46211086
2-methyl-1,3,2-benzodioxabismin-4-one
CID 161134790
spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one
CID 172559881
2-heptyl-2-phenyl-3H-chromen-4-one
CID 174261212
3-decyl-3-methyl-2-benzofuran-1-one
CID 139663911
1'-ethylspiro[3H-1,3-benzoxazine-2,3'-indole]-2',4-dione
CID 17121937
3-ethyl-3-(3-iodopropyl)-2-benzofuran-1-one
CID 14862608

Frequently Asked Questions

What is the IUPAC name of 2,2-dipropyl-1,3-benzodioxin-4-one?
The IUPAC name of 2,2-dipropyl-1,3-benzodioxin-4-one (CID 176766083) is 2,2-dipropyl-1,3-benzodioxin-4-one.
What is the SMILES notation for 2,2-dipropyl-1,3-benzodioxin-4-one?
The canonical SMILES for 2,2-dipropyl-1,3-benzodioxin-4-one is CCCC1(CCC)OC(=O)c2ccccc2O1.
What is the InChIKey of 2,2-dipropyl-1,3-benzodioxin-4-one?
The InChIKey is YAYJHGWTDXVZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-9-14(10-4-2)16-12-8-6-5-7-11(12)13(15)17-14/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 2,2-dipropyl-1,3-benzodioxin-4-one?
2,2-dipropyl-1,3-benzodioxin-4-one has a molecular weight of 234.30 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dipropyl-1,3-benzodioxin-4-one is sourced from PubChem (CID 176766083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).