2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one

C13H14O3 — CID 11148672

IUPAC2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one
SMILESC=CCc1cccc2c1C(=O)OC(C)(C)O2
InChIInChI=1S/C13H14O3/c1-4-6-9-7-5-8-10-11(9)12(14)16-13(2,3)15-10/h4-5,7-8H,1,6H2,2-3H3
InChIKeyPYMNQQRFFNMKMO-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.70
Rot. Bonds2

About 2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one

2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one (PubChem CID 11148672) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one
PubChem CID11148672
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one
SMILESC=CCc1cccc2c1C(=O)OC(C)(C)O2
InChIInChI=1S/C13H14O3/c1-4-6-9-7-5-8-10-11(9)12(14)16-13(2,3)15-10/h4-5,7-8H,1,6H2,2-3H3
InChIKeyPYMNQQRFFNMKMO-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one?
The IUPAC name of 2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one (CID 11148672) is 2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one?
The canonical SMILES for 2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one is C=CCc1cccc2c1C(=O)OC(C)(C)O2.
What is the InChIKey of 2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one?
The InChIKey is PYMNQQRFFNMKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-4-6-9-7-5-8-10-11(9)12(14)16-13(2,3)15-10/h4-5,7-8H,1,6H2,2-3H3.
What are the key properties of 2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one?
2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one has a molecular weight of 218.25 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one is sourced from PubChem (CID 11148672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).