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

C11H14O2 — CID 14363294

IUPAC2-hydroxy-5-methyl-3-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(=O)c(O)c(C(C)C)c1
InChIInChI=1S/C11H14O2/c1-7(2)9-6-8(3)4-5-10(12)11(9)13/h4-7H,1-3H3,(H,12,13)
InChIKeyIGSSYNUVPPHRRN-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.18
Rot. Bonds1

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

2-hydroxy-5-methyl-3-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 14363294) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-hydroxy-5-methyl-3-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-5-methyl-3-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID14363294
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-hydroxy-5-methyl-3-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(=O)c(O)c(C(C)C)c1
InChIInChI=1S/C11H14O2/c1-7(2)9-6-8(3)4-5-10(12)11(9)13/h4-7H,1-3H3,(H,12,13)
InChIKeyIGSSYNUVPPHRRN-UHFFFAOYSA-N
XLogP2.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methyl-3-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-5-methyl-3-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 14363294) is 2-hydroxy-5-methyl-3-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-5-methyl-3-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-5-methyl-3-propan-2-ylcyclohepta-2,4,6-trien-1-one is Cc1ccc(=O)c(O)c(C(C)C)c1.
What is the InChIKey of 2-hydroxy-5-methyl-3-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is IGSSYNUVPPHRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-7(2)9-6-8(3)4-5-10(12)11(9)13/h4-7H,1-3H3,(H,12,13).
What are the key properties of 2-hydroxy-5-methyl-3-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2-hydroxy-5-methyl-3-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 178.23 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methyl-3-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 14363294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).