3-acetyl-2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one

C12H14O3 — CID 14363299

IUPAC3-acetyl-2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(=O)c1cc(C(C)C)ccc(=O)c1O
InChIInChI=1S/C12H14O3/c1-7(2)9-4-5-11(14)12(15)10(6-9)8(3)13/h4-7H,1-3H3,(H,14,15)
InChIKeyDQAMJJXIMIMCOA-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.08
Rot. Bonds2

About 3-acetyl-2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one

3-acetyl-2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 14363299) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-acetyl-2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-acetyl-2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID14363299
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-acetyl-2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(=O)c1cc(C(C)C)ccc(=O)c1O
InChIInChI=1S/C12H14O3/c1-7(2)9-4-5-11(14)12(15)10(6-9)8(3)13/h4-7H,1-3H3,(H,14,15)
InChIKeyDQAMJJXIMIMCOA-UHFFFAOYSA-N
XLogP2.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-acetyl-2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 14363299) is 3-acetyl-2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-acetyl-2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-acetyl-2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one is CC(=O)c1cc(C(C)C)ccc(=O)c1O.
What is the InChIKey of 3-acetyl-2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is DQAMJJXIMIMCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-7(2)9-4-5-11(14)12(15)10(6-9)8(3)13/h4-7H,1-3H3,(H,14,15).
What are the key properties of 3-acetyl-2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
3-acetyl-2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 206.24 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 14363299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).