2-hydroxy-3-(1-hydroxyethyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

C12H16O3 — CID 21459945

IUPAC2-hydroxy-3-(1-hydroxyethyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(C(C)O)c(O)c(=O)c1
InChIInChI=1S/C12H16O3/c1-7(2)9-4-5-10(8(3)13)12(15)11(14)6-9/h4-8,13H,1-3H3,(H,14,15)
InChIKeyAHDPECZADLMJFZ-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.93
Rot. Bonds2

About 2-hydroxy-3-(1-hydroxyethyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

2-hydroxy-3-(1-hydroxyethyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 21459945) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-hydroxy-3-(1-hydroxyethyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-3-(1-hydroxyethyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID21459945
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-hydroxy-3-(1-hydroxyethyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(C(C)O)c(O)c(=O)c1
InChIInChI=1S/C12H16O3/c1-7(2)9-4-5-10(8(3)13)12(15)11(14)6-9/h4-8,13H,1-3H3,(H,14,15)
InChIKeyAHDPECZADLMJFZ-UHFFFAOYSA-N
XLogP1.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1-hydroxyethyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-3-(1-hydroxyethyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 21459945) is 2-hydroxy-3-(1-hydroxyethyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-3-(1-hydroxyethyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-3-(1-hydroxyethyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is CC(C)c1ccc(C(C)O)c(O)c(=O)c1.
What is the InChIKey of 2-hydroxy-3-(1-hydroxyethyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is AHDPECZADLMJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7(2)9-4-5-10(8(3)13)12(15)11(14)6-9/h4-8,13H,1-3H3,(H,14,15).
What are the key properties of 2-hydroxy-3-(1-hydroxyethyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2-hydroxy-3-(1-hydroxyethyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 208.26 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1-hydroxyethyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 21459945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).