4-(3-hydroxy-2-oxopropyl)cyclohexa-2,4-dien-1-one

C9H10O3 — CID 69402482

IUPAC4-(3-hydroxy-2-oxopropyl)cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC(CC(=O)CO)=CC1
InChIInChI=1S/C9H10O3/c10-6-9(12)5-7-1-3-8(11)4-2-7/h1-3,10H,4-6H2
InChIKeyYBZPTXXCCBZAOP-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.39
Rot. Bonds3

About 4-(3-hydroxy-2-oxopropyl)cyclohexa-2,4-dien-1-one

4-(3-hydroxy-2-oxopropyl)cyclohexa-2,4-dien-1-one (PubChem CID 69402482) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4-(3-hydroxy-2-oxopropyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-(3-hydroxy-2-oxopropyl)cyclohexa-2,4-dien-1-one
PubChem CID69402482
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4-(3-hydroxy-2-oxopropyl)cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC(CC(=O)CO)=CC1
InChIInChI=1S/C9H10O3/c10-6-9(12)5-7-1-3-8(11)4-2-7/h1-3,10H,4-6H2
InChIKeyYBZPTXXCCBZAOP-UHFFFAOYSA-N
XLogP0.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2-oxopropyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 4-(3-hydroxy-2-oxopropyl)cyclohexa-2,4-dien-1-one (CID 69402482) is 4-(3-hydroxy-2-oxopropyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-(3-hydroxy-2-oxopropyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-(3-hydroxy-2-oxopropyl)cyclohexa-2,4-dien-1-one is O=C1C=CC(CC(=O)CO)=CC1.
What is the InChIKey of 4-(3-hydroxy-2-oxopropyl)cyclohexa-2,4-dien-1-one?
The InChIKey is YBZPTXXCCBZAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-6-9(12)5-7-1-3-8(11)4-2-7/h1-3,10H,4-6H2.
What are the key properties of 4-(3-hydroxy-2-oxopropyl)cyclohexa-2,4-dien-1-one?
4-(3-hydroxy-2-oxopropyl)cyclohexa-2,4-dien-1-one has a molecular weight of 166.18 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2-oxopropyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 69402482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).