2,5-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

C10H12O3 — CID 586439

IUPAC2,5-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1cc(=O)c(O)ccc1O
InChIInChI=1S/C10H12O3/c1-6(2)7-5-10(13)9(12)4-3-8(7)11/h3-6,11H,1-2H3,(H,12,13)
InChIKeyYLHGGYGTNOJPMU-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.58
Rot. Bonds1

About 2,5-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

2,5-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 586439) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2,5-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2,5-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID586439
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2,5-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1cc(=O)c(O)ccc1O
InChIInChI=1S/C10H12O3/c1-6(2)7-5-10(13)9(12)4-3-8(7)11/h3-6,11H,1-2H3,(H,12,13)
InChIKeyYLHGGYGTNOJPMU-UHFFFAOYSA-N
XLogP1.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2,5-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 586439) is 2,5-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2,5-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2,5-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is CC(C)c1cc(=O)c(O)ccc1O.
What is the InChIKey of 2,5-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is YLHGGYGTNOJPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6(2)7-5-10(13)9(12)4-3-8(7)11/h3-6,11H,1-2H3,(H,12,13).
What are the key properties of 2,5-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2,5-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 180.20 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 586439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).