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

C11H14O3 — CID 162931009

IUPAC3-hydroxy-4-methoxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCOc1c(O)cc(=O)ccc1C(C)C
InChIInChI=1S/C11H14O3/c1-7(2)9-5-4-8(12)6-10(13)11(9)14-3/h4-7,13H,1-3H3
InChIKeySDUZOVSWFAXQBA-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.88
Rot. Bonds2

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

3-hydroxy-4-methoxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 162931009) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-hydroxy-4-methoxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-hydroxy-4-methoxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID162931009
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3-hydroxy-4-methoxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCOc1c(O)cc(=O)ccc1C(C)C
InChIInChI=1S/C11H14O3/c1-7(2)9-5-4-8(12)6-10(13)11(9)14-3/h4-7,13H,1-3H3
InChIKeySDUZOVSWFAXQBA-UHFFFAOYSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methoxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-hydroxy-4-methoxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 162931009) is 3-hydroxy-4-methoxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-hydroxy-4-methoxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-hydroxy-4-methoxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one is COc1c(O)cc(=O)ccc1C(C)C.
What is the InChIKey of 3-hydroxy-4-methoxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is SDUZOVSWFAXQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7(2)9-5-4-8(12)6-10(13)11(9)14-3/h4-7,13H,1-3H3.
What are the key properties of 3-hydroxy-4-methoxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
3-hydroxy-4-methoxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 194.23 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methoxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 162931009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).