2,4-diethyl-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one

C14H22O3 — CID 45074552

IUPAC2,4-diethyl-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one
SMILESCCC1OC2=C(C(=O)CC(C)(C)C2)C(CC)O1
InChIInChI=1S/C14H22O3/c1-5-10-13-9(15)7-14(3,4)8-11(13)17-12(6-2)16-10/h10,12H,5-8H2,1-4H3
InChIKeyANLMWRXCQWPRIP-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.19
Rot. Bonds2

About 2,4-diethyl-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one

2,4-diethyl-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one (PubChem CID 45074552) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2,4-diethyl-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one.

Molecular Properties

Compound Name2,4-diethyl-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one
PubChem CID45074552
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2,4-diethyl-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one
SMILESCCC1OC2=C(C(=O)CC(C)(C)C2)C(CC)O1
InChIInChI=1S/C14H22O3/c1-5-10-13-9(15)7-14(3,4)8-11(13)17-12(6-2)16-10/h10,12H,5-8H2,1-4H3
InChIKeyANLMWRXCQWPRIP-UHFFFAOYSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-diethyl-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one?
The IUPAC name of 2,4-diethyl-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one (CID 45074552) is 2,4-diethyl-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one.
What is the SMILES notation for 2,4-diethyl-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one?
The canonical SMILES for 2,4-diethyl-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one is CCC1OC2=C(C(=O)CC(C)(C)C2)C(CC)O1.
What is the InChIKey of 2,4-diethyl-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one?
The InChIKey is ANLMWRXCQWPRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-10-13-9(15)7-14(3,4)8-11(13)17-12(6-2)16-10/h10,12H,5-8H2,1-4H3.
What are the key properties of 2,4-diethyl-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one?
2,4-diethyl-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one has a molecular weight of 238.33 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethyl-7,7-dimethyl-6,8-dihydro-4H-1,3-benzodioxin-5-one is sourced from PubChem (CID 45074552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).