2-methylidene-6-propan-2-yl-1,3-benzodioxin-4-one

C12H12O3 — CID 170135153

IUPAC2-methylidene-6-propan-2-yl-1,3-benzodioxin-4-one
SMILESC=C1OC(=O)c2cc(C(C)C)ccc2O1
InChIInChI=1S/C12H12O3/c1-7(2)9-4-5-11-10(6-9)12(13)15-8(3)14-11/h4-7H,3H2,1-2H3
InChIKeySIXOSTZLZVUJGN-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.83
Rot. Bonds1

About 2-methylidene-6-propan-2-yl-1,3-benzodioxin-4-one

2-methylidene-6-propan-2-yl-1,3-benzodioxin-4-one (PubChem CID 170135153) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-methylidene-6-propan-2-yl-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name2-methylidene-6-propan-2-yl-1,3-benzodioxin-4-one
PubChem CID170135153
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name2-methylidene-6-propan-2-yl-1,3-benzodioxin-4-one
SMILESC=C1OC(=O)c2cc(C(C)C)ccc2O1
InChIInChI=1S/C12H12O3/c1-7(2)9-4-5-11-10(6-9)12(13)15-8(3)14-11/h4-7H,3H2,1-2H3
InChIKeySIXOSTZLZVUJGN-UHFFFAOYSA-N
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-6-propan-2-yl-1,3-benzodioxin-4-one?
The IUPAC name of 2-methylidene-6-propan-2-yl-1,3-benzodioxin-4-one (CID 170135153) is 2-methylidene-6-propan-2-yl-1,3-benzodioxin-4-one.
What is the SMILES notation for 2-methylidene-6-propan-2-yl-1,3-benzodioxin-4-one?
The canonical SMILES for 2-methylidene-6-propan-2-yl-1,3-benzodioxin-4-one is C=C1OC(=O)c2cc(C(C)C)ccc2O1.
What is the InChIKey of 2-methylidene-6-propan-2-yl-1,3-benzodioxin-4-one?
The InChIKey is SIXOSTZLZVUJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-7(2)9-4-5-11-10(6-9)12(13)15-8(3)14-11/h4-7H,3H2,1-2H3.
What are the key properties of 2-methylidene-6-propan-2-yl-1,3-benzodioxin-4-one?
2-methylidene-6-propan-2-yl-1,3-benzodioxin-4-one has a molecular weight of 204.22 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-6-propan-2-yl-1,3-benzodioxin-4-one is sourced from PubChem (CID 170135153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).